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# A search for Low Surface Brightness galaxies in the near-infrared

## 1 Introduction

Observational bias in the selection of galaxies dates back to the visual searches by Messier and Herschel, as galaxies are diffuse objects selected in the presence of a contaminating signal: the brightness of the night sky. The night sky acts as a filter, which, when convolved with the true population of galaxies gives the population of galaxies we observe and which hampers the detection of low surface brightness objects. Based on this concern, the result of the study of Freeman (1970), which indicated a remarkably narrow range of central disc surface brightness values of spiral galaxies in the $`B`$-band (21.7$`\pm `$0.3 mag arcsec-2), was questioned by Disney (1976).

In the past few decades, observations of the local universe have shown the existence of galaxies well below the surface brightness of the average previously catalogued galaxies, and often even well below the surface brightness of the night sky, which are referred to as Low Surface Brightness (LSB) galaxies.

At present, the LSBs constitute the least well known fraction of galaxies: their number density and physical properties (like luminosity, colours, dynamics) are still quite uncertain. This is, per definition, mainly due to the fundamental difficulty in identifying them in imaging surveys and in measuring their properties. It is far from obvious that all existing classes and types of LSBs have been probed, given the limitations in sensitivity of the actual detectors and the biases in the selection criteria of the published samples.

In order to further investigate the often baffling properties of the LSB class of galaxies we selected a large sample of them from the 2MASS database, accessing the near-infrared, a wavelength domain that has been much less fully explored than the optical in the study of LSBs.

To date, the following studies were published on the near-infrared properties of LSB galaxies: Knezek & Wroten (1994) observed a small sample of mainly massive galaxies in $`JHK`$, Bergvall et al. (1999) observed 14 blue LSBs in $`JHK`$ and compared their results to optical photometry, Bell et al. (2000) observed 26 LSBs in $`JHK`$ and a subset of these in $`BVR`$, de Jong (1996) included a few LSBs among the spiral galaxies he observed in $`H`$ and $`K`$, and Galaz et al. (2002) observed 88 LSBs in $`J`$ and $`K_s`$.

Although there is no unambiguous definition of LSB galaxy, those in common use are based on (1) the mean blue surface brightness within the 25 mag arcsec-2 isophote, (2) the mean surface brightness within the half-light radius, or (3) the extrapolated central surface brightness of the disc component alone, after carrying out a disc-bulge decomposition.

For 2MASS galaxies, we used the mean $`K_s`$-band magnitude within a fixed aperture to identify a sample of galaxies with relatively low infrared surface brightness. We selected galaxies in which the central surface brightness within a 5′′ radius circular aperture was fainter than 18 mag arcsec-2 in the $`K_s`$-band. This criterion selects a relatively small fraction ($`<10\%`$) of large angular diameter sources detected by 2MASS, increasing to about 40% for the small angular diameter sources detected in the survey.

If 2MASS detections have $`BK=4.0`$ colors typical of early-type galaxies (Jarrett et al. 2003; also see Section 4.4), as might be anticipated for a sample of infrared-selected sources, this criterion would correspond roughly to the disc-component definition that LSB galaxies are objects with a blue central surface brightness $`\mu _{B_0}>22.0`$ mag arcsec-2(i.e., more than 1$`\sigma `$ fainter than the 21.7$`\pm `$0.3 mag arcsec-2 measured by Freeman 1970). Our sample galaxies can have an even lower disc surface brightness if the bulge component is significant, but since we average over a fixed angular aperture, on the other hand we may also include some higher central surface brightness sources that are more distant so that the aperture includes more of the disc. In this paper, we examine the properties of our sample based on 2MASS and LEDA data and compare it to optically-selected galaxy samples.

LSBs have remarkable properties which distinguish them from ’classical’ High Surface Brightness (HSB) spirals, notably:

* LSBs seem to constitute at least 50% of the total galaxy population in number in the local Universe, which may have strong implications for the faint end slope of the galaxy luminosity function, on the baryonic matter density and especially on galaxy formation scenarios (O’Neil & Bothun 2000).
* LSBs discs are among the less evolved objects in the local universe since they have a very low star formation rate (van der Hulst et al. 1993; van Zee et al. 1997; van den Hoek et al. 2000).
* LSBs are embedded in dark matter halos which are of lower density and more extended than the haloes around HSB galaxies, and they appear to be strongly dominated by Dark Matter at all radii (e.g., de Blok et al. 1996, 2001; McGaugh et al. 2001)

The star formation history of LSBs has been the subject of recent debate. The LSBs best studied in the optical and in the near-infrared are blue (e.g., Bergvall et al. 1999), indicating a young mean stellar age and/or metallicity. Morphologically, most studied LSBs have discs, but little spiral structure. The current massive star formation rates in LSBs are an order of magnitude lower than those of HSBs (van Zee et al. 1997); H i observations show that LSBs have high gas mass fractions, sometimes exceeding unity (Spitzak & Schneider 1998; McGaugh & de Blok 1997). All these observations are consistent with a scenario in which LSBs are relatively unevolved, low mass surface density, low metallicity systems with roughly constant star formation rate. However, this scenario has some difficulty accommodating giant LSBs like Malin 1 (Bothun et al. 1987), see, e.g., Boissier et al. (2003).

This study of infrared LSBs was also intended to investigate the possibility of there being a substantial population of red LSBs like those reported in the optical $`UBVRI`$-band study of O’Neil et al. (1997). Follow-up H i line studies initially indicated that some of these red LSBs with rotational speeds exceeding 200 km s-1 did not seem to follow the ‘standard’ Tully-Fisher relation established for HSB galaxies, in the sense that they appeared to be severely underluminous for their total mass (O’Neil et al. 2000). More recent H i imaging observations by Chung et al. (2002) indicate that the rotational properties and total H i mass of these red LSBs had been strongly overestimated due to confusion within the telescope beam with neighbouring galaxies. An infrared-selected sample should allow us to identify whether there is a significant population of very red LSBs.

In the present paper a description is given of the 2MASS LSB galaxy sample selection and its results, while 21-cm H i line observations from Arecibo and Nançay will be presented in papers II and III, respectively (Monnier Ragaigne et al. 2003b,c), optical $`BVRI`$-band CCD surface photometry of a sub-sample of 35 2MASS LSB galaxies will be presented in paper IV (Monnier Ragaigne et al. 2003d) and an analysis of the full data set will be presented in paper V. Models of the evolution of the 2MASS galaxies presented in paper IV and of other samples of LSB galaxies are presented in Boissier et al. (2003).

The 2MASS survey is described in Section 2, and the 2MASS LSB galaxies sample selection in Section 3. Basic photometric properties of the sample are presented in Section 4 and compared with those of others samples of LSB and HSB galaxies. Subsets of the sample observed by us at other wavelengths are described in Section 5.

## 2 The 2MASS all-sky near-infrared survey

The Two Micron All Sky Survey, 2MASS, has imaged the entire celestial sphere in the near-infrared $`J`$ (1.25$`\mu `$m), $`H`$ (1.65$`\mu `$m) and $`K_s`$ (2.16$`\mu `$m) bands using two identical dedicated 1.3-meter telescopes, designed specifically for the survey. One goal of the survey was to probe the nearby Universe in detail out to redshifts of $`z0.1`$. Accordingly, it is highly uniform in both photometric and astrometric measurements. The 2MASS Extended Source Catalog (XSC) consists of more than 1.6 million galaxies brighter than 14th mag at $`K_s`$ with angular diameters greater than $``$10′′. The photometry includes accurate Point Spread Function (PSF)-derived measures and a variety of circular and elliptical aperture measures, fully characterizing both point-like and extended objects. The position centroids have an astrometric accuracy better than $``$$`0^{\prime \prime }.5`$. In addition to tabular information, 2MASS archives full-resolution images for each extended object, enabling detailed comparison with other imaging surveys.

Though 2MASS perforce needed to sacrifice depth for all-sky coverage, and is therefore less deep than some of the dedicated optical imaging surveys made of LSB galaxies over limited areas of the sky, it should still be sensitive to the bright end of the LSB spectrum, particularly if there is a class of very red LSB objects. It has a 95% completeness level in $`J`$, $`H`$ and $`K_s`$ of 15.1, 14.3 and 13.5 mag, respectively, for ‘normal’ galaxies (Jarrett et al. 2000); for LSB and blue objects the completeness limits are not yet known. In practice, 2MASS detects galaxies with central surface brightness values ranging from 14-20 mag arcsec-2 of which the LSB fraction with $`18<\mu _{K5}<20`$ mag arcsec-2 varies from $`10`$% of the total 2MASS sample for large galaxies ($`r_{K_{20}}20^{\prime \prime }`$) to $`40`$% for the smaller galaxies ($`20^{\prime \prime }r_{K_{20}}10^{\prime \prime }`$). These near-infrared data will be less susceptible than optical surveys to the effects of extinction due to dust, both Galactic and internal to the galaxies. Also, the luminous mass distribution of galaxies is dominated by the older stellar populations, which emit most of their light in the near-infrared.

Initial results for galaxies detected by 2MASS, including LSB objects, are described in several publications (Schneider et al. 1997; Jarrett et al. 2000a,b; Hurt et al. 2000).

### 2.1 The Extended Source Processor

The last major subsystem to run in the 2MASS quasi-linear data reduction ‘pipeline’ is the extended source processor, GALWORKS. The primary role of the processor is to characterize each detected source and decide which sources are extended or resolved with respect to the point spread function (PSF). Sources that are deemed extended are measured further and the information is written into a separate table. In addition to tabulated source information, a small “postage stamp” image is extracted for each extended source from the corresponding $`J`$, $`H`$ and $`K_s`$ Atlas images. The source lists and image data are stored in the 2MASS extended source database. By the time GALWORKS is run in the 2MASS pipeline, point sources have been fully measured with refined positions and photometry, band-merged, coordinate positions calibrated, Atlas images constructed, and the time-dependent PSF characterized for every Atlas image. The high-level steps that encompass GALWORKS include: (1) bright star (and their associated features) masking, (2) Atlas image background subtraction, (3) measurement of the stellar number density and confusion noise, (4) source parameterisation and attribute measurements, (5) star-galaxy discrimination, (6) refined photometric measurements, and finally (7) source and image extraction (see Jarrett et al. 2000a for more details).

The sample selected for this study was extracted before the 2MASS data acquisition was completed, using an earlier version of the software extraction algorithms. However, comparisons between the final data and the earlier results show they are consistent. We also used the full 2MASS database, not just the high signal-to-noise sources that form the final catalog, so that our sample includes many fainter sources than are part of the publicly released catalogs.

### 2.2 Low Central Surface Brightness (LCSB) Source Processor

There are some galaxies whose central surface brightness is too low to be detected by the standard 2MASS procedure, but whose total integrated flux is significant. These may include low surface brightness galaxies and dwarf galaxies. We will refer to these sources with the generic moniker: Low Central Surface Brightness (LCSB) galaxies. LCSB galaxies present a different challenge to GALWORKS than the typical ‘normal’ galaxy 2MASS encounters. They are generally very faint (as measured in a standard aperture for ‘normal’ galaxies) and they do not have well defined cores; see Jarrett (1998) for examples. The LCSB processor was an experimental algorithm executed last in the chain of operations that comprise GALWORKS. Sources detected by this algorithm did not meet the stringent reliability criteria for inclusion in the public 2MASS catalogue, but it did occasionally identify interesting LSB galaxies, as confirmed with deep optical images. There are also some examples of galaxies observed to be low surface brightness in the near-infrared that have normal surface brightness in the optical, see, e.g., Galaz et al. (2002).

The input to the LCSB processor is a fully cleaned Atlas image in each band, where stars and previously found extended sources have been entirely masked. The image is then blocked up (using three independent kernel sizes: $`2\times 2`$, $`4\times 4`$ and $`8\times 8`$ pixels) and ‘boxcar’ smoothed to increase the signal-to-noise ratio for large (but faint) objects normally hidden in the pixel noise. The detection step consists of 3-$`\sigma `$ threshold isolation of local peaks in cleaned, smoothed images. Source detections are then parameterised, with the primary measurements being: signal-to-noise ratio of the peak pixel, radial extent, integrated signal-to-noise ratio, surface brightness, integrated flux, and signal-to-noise ratio measurements using a $`J`$+$`H`$+$`K_s`$ combined ‘super-coadd’ image. In principle, the ‘super-coadd’ provides the best medium from which to find faint LSB galaxies, given the effective increase in the signal-to-noise ratio.

The LCSB processor could be falsely triggered by faint stars and the wings of the PSF around bright stars. Meteor streaks (and other transient phenomena) that were not fully cleaned from the Atlas images could also generate numerous false LCSB sources. It is important to note that LCSB-detected sources were nearly always fainter than the catalogue limit of the 2MASS survey, so their exclusion from the released catalogue does not significantly compromise its completeness. Further information and some early science results with 2MASS LCSB galaxies can be found in Jarrett et al. (2000a).

## 3 2MASS LSB galaxies selection

After a period of testing with various combinations of photometric parameters, we defined a modus operandi for the sample selection based on as few 2MASS parameters as possible, which allowed the definition of a sample with low infrared surface brightness values. The 2MASS central surface brightness limit of $``$20 mag arcsec-2 in $`K_s`$ band is equivalent to a B surface brightness of $``$24 mag arcsec-2 for a typical spiral galaxy colour. This corresponds to fairly ‘bright LSB’ galaxies, easily detected in deep photographic and CCD optical limited-coverage surveys. However, as we shall show later in this paper, our selection criteria yield a LSB sample with interesting complementary and contrasting properties compared to optically-selected samples.

### 3.1 Selection using the $`K_s`$-band central surface brightness

In order to select infrared LSB galaxies, our key photometric 2MASS parameter is $`\mu _{K5}`$, the mean $`K_s`$-band central surface brightness within a circle of radius 5 arcsec. This aperture was selected because for the great majority of faint galaxies in the 2MASS catalogue, this small fixed circular aperture gives good signal-to-noise statistics while avoiding problems due to confusion and missing flux in the faint outer parts of galaxies. The circular 5′′ radius aperture also appears more reliable than the peak central surface brightness measured in a single pixel of the original 1.8 sec integration.

We selected sources with $`\mu _{K5}>18.0\text{mag arcsec}\text{-2}`$. The usefulness of this criterion for the selection of LSB galaxies has been shown in Jarrett et al. (1998) for selecting LSB galaxies in the Coma cluster and SA57 region.

### 3.2 Selection using source size

The size of the sources is also important for the sample selection:

* A fixed-diameter aperture gives the surface brightness over different physical areas within the galaxy, depending on its distance. For angularly small galaxies, the fixed aperture gives a surface brightness closer to the mean over the whole galaxy.
* The reliability of the catalogue is related to the size of the objects. For very small sources, confusion with stars increases significantly
* We planned also to obtain observation in the 21 cm H i radio line, and flux levels tend to be correlated with angular size.

For these reasons, we selected two samples of galaxies based on $`r_{K_{20}}`$, the $`K_s`$-band semi-major axis at an isophotal level of 20 mag arcsec-2. Our primary sample is of sources with $`r_{K_{20}}>20^{\prime \prime }`$ (hereafter referred to as the ‘Large’ 2MASS LSBs sample), and a secondary sample with $`20^{\prime \prime }>r_{K_{20}}>10^{\prime \prime }`$ (hereafter referred to as the ‘Small’ 2MASS LSBs sample).

### 3.3 Selection using colour range

Two effects make galaxies appear ‘redder’ in the 1 to 2 $`\mu `$m window (see Figure 14, Section 5, in the Explanatory Supplement to the 2MASS Second Incremental Data):

* their light is dominated by older stellar populations
* their redshift tends to transfer additional stellar light into the 2$`\mu `$m windows, boosting the $`K_s`$ band flux relative to the $`J`$ band flux (K-correction)

In general, the $`(JK_s)`$ colour falls within a fairly narrow range for nearby galaxies, $`0.8<(JK_s)<1.3`$, and GALWORKS uses this fact to help discriminate galaxies from other Galactic extended sources. Because we are exploring a potentially unusual class of galaxies, we examined a wider colour range of sources from the ”Working Survey Database” of 2MASS (including uncertain sources that do not meet the completeness and reliability criteria for the 2MASS catalogue). To exclude most artifacts and confusing sources, we select sources with $`0.5<(JK_s)<2.0`$. This range also allows for larger photometric uncertainties that are more likely to be found for LSB galaxies.

### 3.4 Sky coverage

The presently available 2MASS database covers all the sky. At the time when the sample was selected (end of 1999) the declination range of $``$0 to +12 had not yet been covered, however, as can been seen in Figure 1, which shows the sky coverage of the objects from our sample observed in the H i line.

To select our sample of LSB galaxies, we exclude the region inside the Zone of Avoidance ($`|`$b$`|`$$`<`$10) where the confusion rate between multiple stars and galaxies is high, as well as the declinations not suited for observations with the Nançay and Arecibo radio telescopes.

Thus the area of the sky covered by our survey ranges from -39 to $``$0 and from $``$12 to +60 in declination, and the galactic latitude of our sources is $`|`$b$`|`$$`>`$10.

### 3.5 Final sample

Using the first and second algorithms described in Sections 2.1 and 2.2, we selected, respectively, 34,000 and 318 LCSB sources with a mean central surface brightness $`\mu _{K5}`$ fainter than 18 mag arcsec-2. All sources have a radius $`r_{K_{20}}`$ larger than 10 arcsec.

In order to decide which of these faint sources really are galaxies, additional data on them were used that were listed in online databases such as NED (NASA Extragalactic Database) \[http://nedwww.ipac.caltech.edu\], LEDA (Lyon-Meudon Extragalactic Database) – recently incorporated in HyperLeda \[http://www-obs.univ-lyon1/hypercat/\] – and Aladin of the Centre de Données astronomiques de Strasbourg (CDS) \[http://aladin.u-strasbg.fr\] , and by inspecting their Digital Sky Survey (DSS) optical images. As the acquisition and interpretation of these supplementary data for 34,000 sources was deemed to be too laborious, and as we intended, after a first inspection of the sample, to concentrate our multi-wavelength observations (see Section 5) on the larger-sized objects, we limited this phase of the selection procedure to all 2,000 objects in the subset of ‘large’ sources ($`r_{K_{20}}>20^{\prime \prime }`$) and to 3,000 randomly selected objects in the subset of ‘small’ sources ($`20^{\prime \prime }>r_{K_{20}}>10^{\prime \prime }`$). Using this procedure, we selected a total of 3,736 and 59 candidate 2MASS LSB galaxies from the sources extracted by the GALWORKS standard and LCSB algorithms, respectively. The total sample of 3,796 objects constitutes our working database of 2MASS LSB galaxies.

As the selected LCSB sources are not part of the standard 2MASS data released for public use, unlike the other sources, we show their near-infrared images in Figure 2.

## 4 Basic properties of the sample

Some basic parameters of our working database of 3,795 2MASS LSB galaxies are listed in Tables 1, 2 and 3. We have divided the subsets listed in the Tables according to two criteria: processor and size. Tables 1 and 2 list the objects extracted using the standard algorithm for, respectively, the Large and Small sources, while Table 3 lists the Faint objects extracted using the LCSB algorithm.

It should be noted that the selection of the infrared sources presented in this work, which are all derived from 2MASS $`J`$, $`H`$ and $`K_s`$-band imaging, was made in late 1999, when work on the 2MASS database was still in full progress. The five-year evolution of both detection and source characterization was driven by improvements in the pipeline reductions and the image calibration. These are realized through preliminary database holdings and public “sampler” data releases, incremental data releases and finally the All Sky data release that achieved its milestone in March of 2003. Accordingly, the current sample is a mixture of these data releases, which are described in the 2MASS Explanatory Supplement, see URL http://www.ipac.caltech.edu/2mass/releases/allsky/doc/explsup.html.

The Large and Small sources put in parentheses in Tables 1 and 2, respectively, are those that are only found in the All Sky working databases, and not in the subsequent, more reliable, public data releases. Only 23 of the 836 Large sources we selected from the working databases do not occur in later data releases, as do 27 from the 2900 Small sources. Of these 50 non-confirmed sources, 41 have an entry in the PGC and 24 in other optical galaxy catalogues.

The situation is different for the 59 Faint sources, as these were selected for our survey using a dedicated LSB source detection routine (see Section 2.2), and none of them appeared in the working databases. Seventeen of them do appear in later public releases, however: see Table 3, where, for the sake of consistency, we have also put the names of the Faint sources that are not found in later public data releases in brackets.

The basic parameters listed in Tables 1, 2 and 3 are as follows:

1. No: the ‘work name’, used throughout the present series of papers, which consists of the type of the source (L: large; S: Small; F: LCSB (Faint source) processor) followed by its number and an indication of its inclusion in other catalogues (P: only in PGC (see Paturel et al. 1989, as updated continuously in LEDA), O: in other catalogue(s), N: not previously catalogued). Sources in parentheses did not appear in later public data releases (see above);
2. 2MASS: gives the J2000.0 right ascension and declination coordinates of the 2MASS source;
3. PGC: the PGC catalogue entry, if available;
4. Other: refers to entries in other galaxy catalogues;
5. $`\mu _{K5}`$: the mean central surface brightness (in mag arcsec-2) measured within a radius of 5 arcsec around the source’s centre in the $`K_s`$ band;
6. $`\mu _{B_{25}}`$: the mean $`B`$-band surface brightness (in mag arcsec-2) within the $`D_{25}`$ blue isophotal diameter, at a level of 25 mag arcsec-2, as listed in LEDA;
7. Obs: information on available observations: A for our Arecibo H i detections and ‘a’ for the non-detections (see paper II), N for our Nançay H i detections and ‘n’ for the non-detections (see paper III), O for other published H i detections (from LEDA, see paper V), and P for our $`BVRI`$ optical surface photometry data (see Paper IV).

### 4.1 2MASS and comparison samples

To study the basic properties of our galaxy sample, we compared various subsets to existing samples of optically selected High and Low Surface Brightness galaxies. We compared near-infrared and optical data from LEDA for the objects in the following samples which were detected in 2MASS:

1. 2MASS L: our ‘Large’ LSB galaxies from the 2MASS survey catalogue with a 20 mag arcsec-2 $`K_s`$-band isophotal radius $`r_{K_{20}}20^{\prime \prime }`$ \[836 objects\];
2. 2MASS S: same for the ‘Small’ objects, with $`20^{\prime \prime }r_{K_{20}}10^{\prime \prime }`$ \[2900 objects\];
3. 2MASS F: 2MASS sources with lower central surface brightness, extracted using the LCSB algorithm (see Sect. 2.2) \[59 objects\];
4. NGC L: ‘classical’ HSB galaxies from the NGC, with $`r_{K_{20}}20^{\prime \prime }`$ \[1973 objects\];
5. NGC S: same, with $`r_{K_{20}}20^{\prime \prime }`$ \[252 objects\];
6. LSB opt.: optically selected LSB galaxies from Impey et al. (1996) \[83 objects\].

For the last sample of 693 optically selected LSB galaxies (derived from the inspection of UK Schmidt photographic plates) 83 objects were found in the 2MASS working survey database (i.e., 12%). These LSBs found in the 2MASS database have a central surface brightness in $`B`$ (measured as described by Sprayberry et al. 1996) between 18.2 and 25.0 mag arcsec-2 with a mean value around 21.6 mag arcsec-2 \[i.e., the Freeman value for HSB spiral discs\] compared to the other objects in the Impey et al. sample, which have a median value around 22.8 mag arcsec-2.

### 4.2 Infrared surface brightness in the $`K_s`$ band

In Figure 3 we compare several different measures of the $`K_s`$-band surface brightness for the subsets of the 2MASS LSB sample and the optically selected samples:
$``$ Central $`K_s`$-band surface brightness:$`\mu _{K5}`$ is the primary selection criterion for inclusion in our 2MASS LSBs sample, the mean surface brightness measured within a circle of 5′′ radius at the centre of each galaxy. Both the Large and Small 2MASS samples exhibit the highest counts at the 18 mag arcsec-2 cut-off, while the sources detected with the LCSB algorithm peak about 1 mag arcsec-2 lower. The 2MASS-selected sources span the lower surface brightness range of the optically selected LSBs detected by 2MASS. By contrast, the NGC sample objects are, on average, about 1.5 to 2 mag arcsec-2 brighter than the Small and Large 2MASS samples, respectively. The difference between the two NGC samples appears to be due to the inclusion of more of the disc in the small galaxies within the 5′′ radius aperture.
$``$ Peak $`K_s`$-band surface brightness:$`\mu _0`$ is the highest surface brightness measured in any of the 2′′ camera pixels near the centre of the galaxy during the original observations. 2MASS made six observations in a dithered pattern so that one observation was likely to be well-centred on the galaxy nucleus and should normally have the highest surface brightness. The results for the various samples are approximately the same as for the central surface brightness, although the Large and Small 2MASS samples become better distinguished. The small galaxies have slightly higher peak surface brightness values on average because the $`1^{\prime \prime }`$ radius aperture is more dominated by the bulge than the $`5^{\prime \prime }`$ aperture, whereas the measurements of the larger galaxies were already more bulge dominated.
$``$ Mean isophotal surface brightness and mean face-on isophotal surface brightness:$`\mu _{K_{21}}`$ and $`\mu _{K_{21}}(i=0)`$ are, respectively, the average surface brightness measured within the ellipse fit to the $`K_s`$-band 21 mag arcsec-2 isophotal contour and this value corrected to face-on $`(i=0^{})`$. The latter value simply uses the major axis diameter as a measure of the face-on radius. These definitions corresponds to older, optical, definitions of surface brightness that used the $`B=25`$ mag arcsec-2 isophotal size, $`D_{25}`$. Note again that our 2MASS samples exhibit some of the lowest infrared surface brightness values of any of the samples. As this Figure shows, especially the Large sample is expected to contain a relatively many highly inclined, intrinsically quite LSB sources, due to selection effects (see Section 4.3). The optical LSB sample has relatively high surface brightness levels under this measurement scheme, because these galaxies may have a bright bulge even though their disc component has a low surface brightness, and a significant fraction may even have relatively bright discs, as the Impey et al. sample contains a significant number of non-LSB galaxies.

### 4.3 Other infrared properties

We compare a few other basic properties of the infrared emission in Figure 4:

$``$ $`K_s`$-band isophotal radius:$`r_{K_{20}}`$ is the major-axis radius at the $`K_s=20`$ mag arcsec-2 elliptical isophote. Our 2MASS samples tend to be dominated by sources near the minimum radius, while the NGC samples are weighted toward angularly larger objects. The optical LSB sample is also dominated by smaller sources.
$``$ $`K_s`$-band isophotal magnitude:$`K_{20}`$ is the total magnitude within the $`K_s`$=20 mag arcsec-2 elliptical isophote. Here again the 2MASS and optical LSB samples are weighted toward sources nearer the completeness limits of 2MASS, while the NGC samples include relatively bright objects.
$``$ Infrared axis ratio:$`b/a`$ is determined from an ellipse fit to the co-addition of the $`J`$-, $`H`$-, and $`K_s`$-band images. The fit is made at the 3-$`\sigma `$ isophotal level relative to the background noise in each image. (The Faint 2MASS LCSBs sample was not measured in this way because of the low S/N levels of the emission.) A sample of randomly oriented disc galaxies would exhibit a relatively flat distribution of $`b/a`$, while inclusion of elliptical galaxies and systems dominated by the bulge component tends to give a rising distribution toward larger values of $`b/a`$ (e.g., Mihalas & Binney 1981). The NGC and optical LSB samples exhibit some tendency toward the distribution expected for bulge domination in the infrared, but the 2MASS samples show dominance by high-inclination systems, which is more pronounced for the Large sample than for the Small sources. This is due to the combined effects of the limits in observed central surface brightness and in apparent diameter, since, measured at a given isophotal level, highly inclined galaxies appear larger than more face-on objects with a similar intrinsic surface brightness profile. In particular the Large sample will contain an over-representation of highly inclined, intrinsically quite low surface brightness sources.
$``$ Infrared colour:$`(JK)_{20}`$ is the difference in $`J`$\- and $`K_s`$-band magnitudes measured within the $`K_s=20`$ mag arcsec-2 elliptical isophote. The samples peak near $`(JK)=1`$, which is found quite generally for all galaxy types. The LCSB sample is bluer (0.9 mag), while the Small 2MASS sample is somewhat redder (1.2 mag) than the average. Although these colour differences may partly reflect differences in the K-correction due to galaxy redshift (bluer for nearer, redder for more distant), these are estimated to be of the order of 0.1 mag at most, however, and cannot explain the much larger observed differences.

### 4.4 Optical-infrared colours

In Figure 5 we compare optical and optical-infrared colours of the 2MASS and optical samples. We show several combinations based on total corrected extrapolated magnitudes from 2MASS measured in the $`K_s`$ band and from LEDA measured in the $`U`$, $`B`$, $`V`$ and $`I`$ bands.

The total corrected $`K_s`$-band infrared magnitudes, $`K_T`$, were derived by modelling the increase in flux with successively larger apertures and extrapolating to a total magnitude. No corrections were applied for inclination or extinction, as these are in practice negligible at this wavelength. The estimated uncertainty in the extrapolated $`K_T`$ magnitudes is of the order of 0.15 mag for $`K_T`$$``$13 mag, a typical value for the sample.

The total corrected optical magnitudes from LEDA are mostly derived from isophotal magnitudes, with corrections for galactic extinction, inclination and extinction effects (see Paturel et al. 1997). As the extinction correction depends on the morphological type, only galaxies with a $`B_{T_c}`$ value and a morphological type listed in LEDA were considered. This limits the percentage of useable 2MASS LSB galaxies in the Large, Small and Faint categories to 63%, 15% and 5%, respectively, and the optically selected LSBs to 60%.

In comparisons between the $`U`$, $`B`$, $`V`$, and $`I`$ bands, both the Large and Small 2MASS samples tend to be bluer than the optical samples: the optical LSB sample (“LSB opt” in plot) is next bluest, and the NGC samples exhibit the reddest colours. (The LCSB Faint source sample had too few sources with LEDA optical magnitudes to show meaningful colour distributions in these plots.) It is well established that the average HSB galaxy tend to be redder than the average, non-dwarf LSB (e.g., O’Neil et al. 1997; Gerritsen & de Blok 1999; Burkholder et al. 2001). The presence in the Impey et al. “optical LSB” sample of a significant fraction of galaxies with relatively high central surface brightness, which can in fact be considered as HSBs, may well explain the intermediairy colours found for this sample.

Regarding the $`(B_{T_c}K_T)`$ colour, the Large and Small NGC galaxies have an average of 3.6 and standard deviations of 1.3 and 0.3, respectively, while the optical LSBs are slightly bluer, 3.2$`\pm `$0.8. Of the 2MASS samples, that of the Faint objects is the reddest on average, 3.2$`\pm `$0.6, while the Small sources are also fairly red, 3.0$`\pm `$1.1, but the mean of the Large 2MASS sample is 2.7$`\pm `$0.9. Thus the infrared LSBs are not necessarily optical LSBs, according to our working definition of $`\mu _{B_0,d}`$$`>`$22 mag arcsec-2, as the adopted $`K_s`$-band selection limit of 18 mag arcsec-2 corresponds to a mean blue value of $``$20.8 mag arcsec-2 for their mean colour, though this includes the (unknown) contribution from the bulges.

## 5 Discussion and further observations

Through a simple definition of infrared surface brightness based on the magnitude in a small fixed aperture, we have identified a sample of infrared LSB galaxies. This definition has been shown to work well at selecting LSB galaxies in the Coma cluster and SA57 region (Jarrett et al. 1998), and we find that our sample has low infrared surface brightness levels compared to optically-selected samples of HSBs and LSBs detected by 2MASS.

We had initially expected an infrared-selected sample of LSB galaxies to have redder colours than optical samples, but instead it appears that by requiring $`\mu _{K5}>18`$ mag arcsec-2, we may have succeeded primarily in eliminating galaxies with significant bulge contributions. This already suggests that there is not a significant red population of LSB galaxies, although we note that the Large and Small 2MASS samples span a wide range of colours, particularly as measured in $`B_{T_c}K_T`$.

To better understand the infrared LSB galaxies’ properties we have carried out a multi-wavelength study of subsets of manageable size. These results will be described in subsequent papers (II-V). For observations in the 21-cm H i line we selected two subsets: one of 367 Large, Small and Faint 2MASS LSBs for observations at Arecibo and another of 334 Large 2MASS LSBs for observations at Nançay, taking into account the difference in sensitivity and sky coverage of the two telescopes. The Arecibo and Nançay data will be presented in, respectively, Papers II and III of the present series. We have obtained CCD surface photometry of 35 objects in the $`B`$, $`V`$, $`R`$ and $`I`$-bands using the 1.5-meter telescope at the San Pedro Martír Observatory in Mexico. These surface photometry data will be presented in Paper IV. Finally, in Paper V we will further analyse the infrared LSBs to better understand, e.g. their properties as a function of their colours, investigating whether there is a significant population of red LSB galaxies, and to see if these objects follow the ‘standard’ Tully-Fisher relation of HSB galaxies. In a related paper (Boissier et al. 2003), we present models of the evolution of samples of LSBs, including the 2MASS objects for which we obtained optical surface photometry.

###### Acknowledgements.

We want to thank the referee, Dr. N. Bergvall, for his comments. This publication makes use of data products from the Two Micron All Sky Survey, which is a joint project of the University of Massachusetts and the Infrared Processing and Analysis Center, funded by the National Aeronautics and Space Administration and the National Science Foundation. This research also has made use of the Lyon-Meudon Extragalactic Database (LEDA), recently incorporated in HyperLeda, the NASA/IPAC Extragalactic Database (NED) which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under contract with the National Aeronautics and Space Administration and the Aladin database, operated at the CDS, Strasbourg, France. We acknowledge financial support from CNRS/NSF collaboration grant No. 10637.


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# Wiedemann-Franz violation in the vortex state of a 𝑑-wave superconductor

## Abstract

We show that the Wiedemann-Franz law is violated in the vortex state of a $`d`$-wave superconductor at zero temperature. We use a semiclassical approach, which includes the Doppler shift on the quasiparticles as well as the Andreev scattering from a random distribution of vortices. We also show that the vertex corrections to the electrical conductivity due to the anisotropy of impurity scattering become unimportant in the presence of a sufficiently large magnetic field.

The Wiedemann-Franz (WF) law is one of the fundamental laws which is well-obeyed in many solid state systems. The law is so universal that its violations are considered to be very interesting phenomena. The WF law can be violated depending on the nature of impurity scattering and the presence of a magnetic field in a $`d`$-wave superconductor.

Applying a magnetic field $`(H)`$ along the $`c`$ direction to a $`d`$-wave superconductor, we study the in-plane quasiparticle transport properties at zero temperature $`(T=0)`$. Since nodal quasiparticles give the dominant contribution to the conductivity at $`T=0`$, we consider only quasiparticles in the nodal areas in momentum space. The magnitude of $`H`$ is assumed to be $`H_{c1}<HH_{c2}`$, where $`H_{c1(2)}`$ is the lower (upper) critical field.

At zero field $`(H=0)`$ and $`T=0`$, the D.C. conductivity in a $`d`$-wave superconductor is universal ; namely, it is independent of the impurity scattering rate: $`\sigma _{00}=2(e^2/\pi ^2)(v_f/v_g)`$, where $`v_{f(g)}`$ is the magnitude of the Fermi (gap) velocity. Similarly, one can show that the thermal conductivity is also universal: $`\kappa _{00}/T=(2/3)(v_f/v_g+v_g/v_f)`$ as $`T0`$. Taking the ratio of $`\kappa _{00}/T`$ and $`\sigma _{00}`$, we immediately find that the Lorenz number $`L=\kappa /(T\sigma )L_{00}`$, where $`L_{00}=\pi ^2/(3e^2)`$, because $`v_fv_g`$ for a high-$`T_c`$ superconductor. This means that the WF law is obeyed. However, it has been shown  that the WF law is violated at finite $`T`$ and the violation can depend on the nature of the impurity scattering in the absence of a magnetic field. In this work we show that the WF law is violated in the vortex state at zero temperature based on the semiclassical approach, which includes the Doppler shift as well as Andreev reflection ; therefore, the total scattering is given by the impurity scattering and the quasiparticle-vortex scattering  which we take to be proportional to the magnetic energy $`E_H`$ with a proportionality constant $`b`$.

In Fig. 1, we plot the normalized Lorenz number $`L/L_{00}`$ as a function of $`E_H/\gamma _{00}`$, where

$$E_H\sqrt{H/H_{c2}}\mathrm{\Delta }_0$$
(1)
with a superconducting gap $`\mathrm{\Delta }_0`$, and $`\gamma _{00}`$ is the impurity scattering rate in the absence of the magnetic field. If $`L/L_{00}=1`$, the WF law is obeyed. Thus the difference between $`L/L_{00}`$ and unity indicates the degree of the WF law violation. As one can see, the WF law is violated for a sufficiently high field such that $`E_H\gamma _{00}`$ regardless of the nature of the impurity scattering. Note that in this plot (as well as in everything we have said so far), we have considered only the bare bubble diagram for transport coefficients without including the vertex corrections due to the anisotropy of the impurity scattering. The effect of the vertex corrections is the issue we investigate next. To do this we take into account the ladder diagrams as was done in Ref..

We consider both the vertex corrections to the D.C. conductivity and to the thermal conductivity. As in Ref., we introduce the scattering anisotropy parameters $`R_2`$ and $`R_3`$ for the adjacent-node and opposite-node scattering, respectively. $`R_2=R_3=1`$ corresponds to the isotropic case for which the vertex corrections vanish. In Fig. 2, we show effects of the vertex corrections on the D.C. conductivity by plotting $`\sigma _{VC}/\sigma `$, where $`\sigma _{VC}(\sigma )`$ is the D.C. conductivity as a function of $`E_H/\gamma _{00}`$ with (without) vertex corrections. We choose $`R_2=0.9`$ and $`R_3=0.8`$. The top panel is for the Born limit while the bottom panel is for the unitary limit. As one can see, the vertex corrections are significant particularly for the unitary limit. However, in the presence of a sufficiently large field $`(E_H\gamma _{00})`$, the corrections become relatively unimportant. We found that the vertex corrections to the thermal conductivity are negligible in the presence of a magnetic field as in the zero field case of Ref..

In conclusion, the WF law is violated in the vortex state at zero temperature. The vertex corrections to the conductivity become unimportant in the presence of a sufficiently high field and may enhance the WF violation.


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# 1 Introduction

## 1 Introduction

Quantum computation  is usually described by unitary operations because the time evolution of a closed system is described by unitary transformations. However, real systems interact with the environment, which entails decoherence and errors in quantum computation. To cope with the problem of decoherence, quantum error-correcting schemes  have been proposed in which redundant qubits are introduced to ensure fault tolerance. Unfortunately, this qubit overhead is too demanding, since the number of available qubits will be severely restricted in the foreseeable future. To circumvent this problem, a probabilistic quantum error-correcting scheme without redundancy has recently been proposed  using a reversing measurement scheme . This scheme involves quantum measurement and is therefore described by nonunitary operations.

In this paper, we explore the possibility of a general quantum information processing based on nonunitary operations, i.e., quantum circuits that involve not only unitary but also nonunitary gates, the latter of which are implemented by quantum measurements. In a sense, our nonunitary quantum circuit is a generalization of the conventional unitary quantum circuit, because the latter also invokes quantum measurement at the end of computation. However, in our scheme measurements are exploited not only at the end but in the course of computation. Of course, even in the usual quantum computer, projective measurements are routinely used during computation. For example, Knill, Laflamme, and Milburn  have shown that projective measurements can eliminate the need for nonlinear couplings in an optical quantum computer. Gilchrist et al.  have also shown that an atomic measurement in an optical quantum computer corresponds to a nonunitary operator that is optically nonlinear and is approximately unitary in a Hilbert subspace for a single mode. Moreover, Raussendorf and Briegel , and Nielsen  have recently proposed two different schemes of quantum computation that consist entirely of projective measurements. Such measurements are intended to simulate unitary gates, and thus unitary operators connect the output states with the input states. In contrast, nonunitary operators are the connectors in our nonunitary quantum circuit, based on a general framework of quantum measurement. In other words, *our gates are nonunitary at the logical level as well as at a physical level.* This point emerges more clearly by comparing our circuit with an optical quantum computer  that utilizes coherent states $`\{|\alpha ,|\alpha \}`$ as the qubit states $`\{|0,|1\}`$. These qubit states are only approximately orthogonal for large $`|\alpha |`$, since $`0|1=\mathrm{exp}(2|\alpha |^2)`$. Due to this non-orthogonality, a unitary logical gate is physically implemented by a nonunitary gate in a wider Hilbert space using projective measurements. For example, the Hadamard gate $`H`$, which acts as $`H|0=\left(|0+|1\right)/\sqrt{2}`$ and $`H|1=\left(|0|1\right)/\sqrt{2}`$, should be nonunitary at the physical level if the coherent-state qubit is used because $`0|H^{}H|10|1`$, while the Hadamard gate itself is unitary at the logical level.

A natural question then arises as to whether or not a universal set of nonunitary gates exists for the nonunitary quantum circuit, since it is well known that a set of unitary gates is universal for the unitary quantum circuit . We will show that a set of nonunitary gates is universal for the nonunitary quantum circuit, without the necessity of introducing ancilla qubits. As a consequence of invoking quantum measurement, the nonunitary gate operation is necessarily probabilistic; however, *we can be sure whether or not the gate operation is successful.* We will discuss a reversing measurement scheme to increase the probability of successful nonunitary gate operation to the maximum allowable value. However, the total probability of successful operation of a nonunitary quantum circuit decreases exponentially with the number of nonunitary gates. This is a tradeoff for the reduction of qubit overhead, because unsuccessful measurements destroy the quantum state and halt the computation. We will show that if we could apply nonunitary gates with unit probability by some quantum dynamics, we could solve NP-complete problems in polynomial time. This parallels the result shown by Abrams and Lloyd , in which a hypothetical nonlinear quantum theory implies a polynomial-time solution for NP-complete problems.

This paper is organized as follows. Section 2 formulates nonunitary gates and Sec. 3 discusses a universal set of nonunitary gates for the nonunitary quantum circuit. Section 4 shows a reversing measurement scheme to increase the probability of success of a nonunitary gate. Section 5 considers two examples of nonunitary gates: a quantum nand gate and Abrams-Lloyd’s nonlinear gate. Section 6 summarizes our results.

## 2 Nonunitary Gates

We first define the nonunitary gate as a generalization of the unitary gate. A unitary gate is described as $`|\psi U|\psi `$, where $`U`$ is a unitary operator satisfying $`U^{}U=UU^{}=I`$, with $`I`$ being the identity operator. In the computational basis for $`n`$ qubits, the unitary operator $`U`$ is represented by a complex-valued $`2^n\times 2^n`$ matrix that satisfies the unitary condition . We define a nonunitary gate operation as

$$|\psi \frac{N|\psi }{\sqrt{\psi |N^{}N|\psi }},$$
(1)
where $`N`$ is a nonunitary operator to be specified later. In the computational basis for $`n`$ qubits, $`N`$ is represented by a complex-valued $`2^n\times 2^n`$ matrix, without being subject to the unitary condition. Since a linear operation in a finite Hilbert space is always bounded and the normalization of $`N`$ does not affect the state after the gate operation, we normalize $`N`$ so that the maximum eigenvalue of $`N^{}N`$ is unity:

$$\underset{|\psi }{\mathrm{max}}\psi |N^{}N\psi =1.$$
(2)
To implement this nonunitary gate, we utilize a general framework of quantum measurement, in which a general measurement is described by a set of measurement operators $`\{M_m\}`$ . If the system is initially in a state $`|\psi `$, the probability for outcome $`m`$ is given by $`p(m)=\psi |M_m^{}M_m|\psi `$, and the corresponding postmeasurement state is given by

$$\frac{M_m|\psi }{\sqrt{\psi |M_m^{}M_m|\psi }}.$$
(3)
Since the total probability $`_mp(m)`$ is $`1`$, the measurement operators must satisfy $`_mM_m^{}M_m=I`$. This means that all the eigenvalues of $`M_m^{}M_m`$ must be less than or equal to $`1`$. That is, for any $`|\psi `$,

$$\psi |M_m^{}M_m|\psi 1.$$
(4)
Using this general measurement, we implement the nonunitary gate $`N`$ as follows: We perform a measurement $`\{M_0,M_1\}`$ with two outcomes, $`0`$ and $`1`$, such that

$$M_0=cN,M_1=\sqrt{IM_0^{}M_0},$$
(5)
where $`c`$ is a normalization constant. It follows from Eqs. (2) and (4) that $`|c|1`$. We assume that the successful measurement corresponds to outcome $`0`$ and the unsuccessful measurement corresponds to outcome $`1`$. With the probability given by

$$p(|\psi ;c)=\psi |M_0^{}M_0|\psi =|c|^2\psi |N^{}N|\psi ,$$
(6)
the measurement is successful and then the state of the system becomes

$$|\psi \frac{M_0|\psi }{\sqrt{\psi |M_0^{}M_0|\psi }}=\frac{N|\psi }{\sqrt{\psi |N^{}N|\psi }}.$$
(7)
Comparing this equation with definition (1), we find that this measurement implements a nonunitary gate $`N`$ with the probability of success $`p(|\psi ;c)`$ given in Eq. (6). This probability is less than or equal to $`|c|^2`$ from Eq. (2). *While the measurement may be unsuccessful, we can be sure whether or not the gate operation is successful by checking the measurement outcome.* In terms of the quantum operations formalism , the nonunitary gate $`N`$ is described by a quantum operation:

$$(|\psi \psi |)=M_0|\psi \psi |M_0^{}.$$
(8)
Since this quantum operation does not include a summation over the measurement outcomes, a pure state remains pure during the gate operation .

While the constant $`c`$ does not affect the postmeasurement state, it does affect the probability of success. The maximal probability of success is attained by the measurement with $`|c|=1`$. When this optimal measurement is not available, we can still improve the probability of success so that it is arbitrarily close to the maximum allowable value by applying a reversing measurement scheme to a non-optimal measurement $`|c|<1`$, as will be shown later.

There are, however, two problems with the nonunitary gate. First, if $`detN`$ is zero, then there exists a state $`|\psi _W`$ such that $`N|\psi _W=0`$. For this state, the measurement never succeeds because $`p(|\psi _W;c)=0`$. We can circumvent this problem by excluding the wrong states from the input state, or by choosing $`N`$ such that $`detN`$ is nonzero. If $`detN0`$, the gate $`N`$ is said to be logically reversible  in the sense that the input state can be calculated from the output state. In other words, a logically reversible gate preserves all pieces of information about the input state during the gate operation. An example of the logically *irreversible* gate is the projective measurement, by the action of which the information about the states orthogonal to the projector is completely lost. The second problem is that the total probability of success of a quantum circuit involving nonunitary gates decays exponentially with the number of nonunitary gates, since an unsuccessful measurement in an intermediate gate forces us to restart from the first gate. Nevertheless, a nonunitary quantum circuit has the advantage of reducing the number of qubits in some situations. We shall discuss these two issues below, using a quantum nand gate.

## 3 Universality

We consider a universal set of gates for the nonunitary quantum circuit both with and without ancilla qubits.

### 3.1 With ancilla qubits

An arbitrary quantum measurement can be simulated by the projective measurement and unitary operation with the use of ancilla qubits. Therefore, if ancilla qubits are available, the controlled-not (cnot) gate, all one-qubit unitary gates, and the one-qubit projective measurement constitute a universal set for the nonunitary quantum circuit. We begin by proving this theorem.

Consider a $`2^n\times 2^n`$ nonunitary matrix $`N`$ representing a nonunitary quantum circuit for $`n`$ qubits. We then make the singular value decomposition of $`N`$,

$$N=UD(d_1,d_2,\mathrm{},d_{2^n})V,$$
(9)
where $`U`$ and $`V`$ are unitary matrices and $`D(d_1,d_2,\mathrm{},d_{2^n})`$ is a diagonal matrix whose diagonal components $`\{d_i\}`$ satisfy $`0d_i1`$. The unitary matrices $`U`$ and $`V`$ can be further decomposed into cnot gates and one-qubit unitary gates, since this set of gates is universal for the unitary quantum circuit . We thus concentrate on the diagonal matrix $`D(d_1,d_2,\mathrm{},d_{2^n})`$. Using the not gate $`X=\left(\begin{array}{cc}0& 1\\ 1& 0\end{array}\right)`$, this matrix can be factorized into $`2^n`$ matrices that have the form of $`D(1,1,\mathrm{},1,d_i)`$. Each of these matrices corresponds to a controlled-$`N_1(a)`$ gate with $`n1`$ control qubits (denoted by $`C^{n1}[N_1(a)]`$), where $`N_1(a)`$ is a one-qubit nonunitary gate given by

$$N_1(a)\left(\begin{array}{cc}1& 0\\ 0& a\end{array}\right),0a<1.$$
(10)
The case of $`n=2`$ is illustrated in Fig. 1.

This $`C^{n1}[N_1(a)]`$ gate can be implemented by one $`N_1(a)`$ gate and two $`C^n[X]`$ gates (i.e., two cnot gates with $`n`$ control qubits) with the help of an ancilla qubit prepared in state $`|0`$. Figure 2 shows the case of $`n=3`$.

Since the $`C^n[X]`$ gate is unitary, it can be decomposed into cnot gates and one-qubit unitary gates . On the other hand, as shown in Fig. 3,

the $`N_1(a)`$ gate can be decomposed into one $`N_1(0)`$ gate and one controlled-$`U_1(a)`$ gate by using an ancilla qubit, where $`U_1(a)`$ is a one-qubit unitary gate defined by

$$U_1(a)\left(\begin{array}{cc}a& \sqrt{1a^2}\\ \sqrt{1a^2}& a\end{array}\right).$$
(11)
Since the $`N_1(0)`$ gate corresponds to the one-qubit projective measurement $`|00|`$, the theorem is proved.

### 3.2 Without ancilla qubits

In view of necessity of reducing the number of qubits, we next consider the case where no ancilla qubits are available. In this case, we cannot find a set of gates with which to exactly construct an arbitrary nonunitary circuit. We therefore apply a definition of universality in a broad sense in which two gates are regarded as identical if they differ only by a normalization factor. Note that the normalization of a nonunitary gate does not affect the state after the gate operation, though it affects the probability of success. With this proviso, we here prove that if ancilla qubits are not available, the cnot gate, all one-qubit unitary gates, and the $`N_1(a)`$ gates ($`0a<1`$) constitute a universal set for the nonunitary circuit.

The proof goes as follows. As shown in the preceding section, an arbitrary nonunitary matrix can be decomposed into the $`C^{n1}[N_1(a)]`$ gates and unitary matrices. When $`a0`$, each $`C^{n1}[N_1(a)]`$ gate can be further decomposed into controlled-$`N_1(a^{})`$ gates, controlled-$`N_1(1/a^{})`$ gates, and cnot gates without ancilla qubits as in the unitary case , where $`a^{}=a^{\frac{1}{2^{n2}}}`$. Figure 4 illustrates the case of $`n=3`$.

Moreover, as shown in Fig. 5, the controlled-$`N_1(a^{})`$ gate can be implemented by two $`N_1(\overline{a})`$ gates, one $`N_1(1/\overline{a})`$ gate, and two cnot gates, where $`\overline{a}=\sqrt{a^{}}`$.

Similarly, the controlled-$`N_1(1/a^{})`$ gate can be implemented by two $`N_1(1/\overline{a})`$ gates, one $`N_1(\overline{a})`$ gate, and two cnot gates. Therefore, we are left with the $`N_1(\overline{a})`$ and $`N_1(1/\overline{a})`$ gates ($`0<\overline{a}<1`$), apart from the cnot gate and the wire $`N_1(1)`$. However, the $`N_1(1/\overline{a})`$ gate is not a gate in the strict sense, because it does not satisfy the normalization condition (2) due to $`1/\overline{a}>1`$. We must renormalize it using the identification up to a normalization factor. Namely, via the equation

$$N_1(1/a)XN_1(a)X,$$
(12)
we express the $`N_1(1/\overline{a})`$ gate by one $`N_1(\overline{a})`$ gate and two not gates.

On the other hand, when $`a=0`$, the $`C^{n1}[N_1(a)]`$ gate becomes the $`D(1,1,\mathrm{},1,0)`$ gate, which is paired with the $`D(0,0,\mathrm{},0,1)`$ gate through the relation $`M_0^{}M_0+M_1^{}M_1=I`$. This means that the unsuccessful operation of the $`D(0,0,\mathrm{},0,1)`$ gate is identical to the successful operation of the $`C^{n1}[N_1(0)]`$ gate, and vice versa. We thus construct the $`D(0,0,\mathrm{},0,1)`$ gate instead of the $`C^{n1}[N_1(0)]`$ gate. Note that the $`D(0,0,\mathrm{},0,1)`$ gate corresponds to the $`n`$-qubit projective measurement $`|11\mathrm{}111\mathrm{}1|`$. Since the one-qubit projective measurement $`|11|`$ corresponds to the $`XN_1(0)X`$ gate, the operation of the $`D(0,0,\mathrm{},0,1)`$ gate can be implemented by the action of the $`XN_1(0)X`$ gate on each qubit. Consequently, we can construct any nonunitary quantum circuit from the cnot gate, all one-qubit unitary gates, and the $`N_1(a)`$ gates with $`0a<1`$.

We finally show that any $`N_1(a)`$ gate can be *approximated* to arbitrary accuracy by only two fixed nonunitary gates together with the not gate. For a real number $`\alpha `$ and an irrational number $`\gamma `$, we consider the $`N_1(\alpha )`$ and $`N_1(\alpha ^\gamma )`$ gates. Note that for any real numbers $`a`$ and $`ϵ`$, there exist integers $`m`$ and $`l`$ such that

$$\left|\mathrm{log}_\alpha a(m\gamma +l)\right|<ϵ.$$
(13)
Using these $`m`$ and $`l`$, the $`N_1(a)`$ gate is approximately written as

$$N_1(a)\left[N_1(\alpha ^\gamma )\right]^m\left[N_1(\alpha )\right]^l.$$
(14)
If $`m<0`$ or $`l<0`$, we use Eq. (12) to make the power positive; ignoring the normalization factor, we obtain

$`\left[N_1(\alpha )\right]^l`$ $``$ $`X\left[N_1(\alpha )\right]^lX,`$ (15)
$`\left[N_1(\alpha ^\gamma )\right]^m`$ $``$ $`X\left[N_1(\alpha ^\gamma )\right]^mX.`$ (16)
In this way, we can approximate any $`N_1(a)`$ gate by only the $`N_1(\alpha )`$ and $`N_1(\alpha ^\gamma )`$ gates together with the not gate.

## 4 Optimization by Reversing Measurement

To implement a nonunitary gate $`N`$, we must prepare the measurement $`\{M_0,M_1\}`$ defined in Eq. (5). The probability of success of this measurement depends on the value of $`c`$. When the optimal measurement $`|c|=1`$ is not available, the probability of success of the gate operation is reduced. However, we can improve the probability of success so that it is arbitrarily close to the maximum allowable value by applying a reversing measurement scheme  to a non-optimal measurement $`|c|<1`$ (see Fig. 6).

More specifically, if the measurement $`\{M_0,M_1\}`$ fails, we perform another measurement $`\{R_0,R_1\}`$ that satisfies

$$R_0M_1=qI,R_1=\sqrt{IR_0^{}R_0},$$
(17)
where $`q`$ is a constant. Note that $`R_0`$ exists when $`|c|<1`$ and is proportional to $`M_1^1`$. Therefore, if this measurement is successful, the postmeasurement state becomes the original one $`|\psi `$ and we can then try the measurement $`\{M_0,M_1\}`$ again to increase the probability of success of the nonunitary gate operation. Of course, the reversing measurement $`\{R_0,R_1\}`$ also fails with a nonzero probability. The joint probability for $`M_1`$ followed by $`R_0`$ is given by $`|q|^2`$, which does not depend on the measured state $`|\psi `$. Note that $`|q|`$ cannot be set to $`1`$, since the maximum eigenvalue of $`R_0^{}R_0`$ is $`|q|^2/(1|c|^2)`$ which must be less than $`1`$. In order for $`R_0`$ to be a measurement operator, Eq. (4) requires that

$$0<|q|\sqrt{1|c|^2}.$$
(18)
Using the reversing measurement once, the probability of success of the nonunitary gate operation increases to $`p(|\psi ;c)+|q|^2p(|\psi ;c)`$, where the first and second terms result from the process $`M_0`$ and the process $`M_1R_0M_0`$, respectively. The other processes, $`M_1R_1`$ and $`M_1R_0M_1`$, are unsuccessful gate operations. However, we can repeatedly perform the reversing measurement when the process ends with $`M_1`$ in order to further increase the probability of success. By repeating the reversing measurement, at most $`k`$ times as long as the reversing measurement succeeds, we increase the probability of success to

$`\stackrel{~}{p}_k(|\psi ;c)`$ $`=`$ $`\left[1+|q|^2+\mathrm{}+|q|^{2k}\right]p(|\psi ;c)`$ (19)
$`=`$ $`{\displaystyle \frac{1|q|^{2k+2}}{1|q|^2}}p(|\psi ;c),`$
since we can repeat the process $`M_1R_0`$ $`l`$ times with probability $`|q|^{2l}`$. Substituting the maximum value $`\sqrt{1|c|^2}`$ for $`|q|`$, we find

$$\stackrel{~}{p}_k(|\psi ;c)=\frac{1\left(1|c|^2\right)^{k+1}}{|c|^2}p(|\psi ;c).$$
(20)
In the limit of $`k\mathrm{}`$, we obtain

$$\stackrel{~}{p}_{\mathrm{}}(|\psi ;c)=\frac{1}{|c|^2}p(|\psi ;c)=p(|\psi ;1).$$
(21)
This shows that even if the measurement to implement a nonunitary gate is not optimal, i.e., $`|c|<1`$, we can, in principle, increase the probability of success so that it is arbitrarily close to the optimal value with $`|c|=1`$ by utilizing the reversing measurement scheme, provided that the optimal reversing measurement with $`|q|=\sqrt{1|c|^2}`$ is available. Note that the optimal value with $`|c|=1`$ does not mean a deterministic nonunitary gate, as can be seen from Eq. (6). We cannot increase the probability of success to $`1`$, since the reversing measurement is only successful in a probabilistic way. Nevertheless, it is worthwhile to note that the reversing measurement scheme can improve the probability of success to some extent if the original one is not optimal.

## 5 Examples

Finally we discuss two examples of the nonunitary gate. The first one is a quantum nand gate, which can reduce the work space required to perform a specific type of quantum computation. The second one is Abrams-Lloyd’s nonlinear gate, which could solve the NP-complete problem in polynomial time if its probability of success were $`1`$.

### 5.1 Quantum nand gate

The classical nand gate (Table 1) is a universal gate for irreversible classical computation. However, a quantum version of this gate cannot be a unitary gate, due to the irreversibility of the nand operation. In contrast, we can make a quantum version of the nand gate as a nonunitary gate.

Consider a two-qubit nonunitary gate represented in a computational basis,

$$|00=\left(\begin{array}{c}1\\ 0\\ 0\\ 0\end{array}\right),|01=\left(\begin{array}{c}0\\ 1\\ 0\\ 0\end{array}\right),|10=\left(\begin{array}{c}0\\ 0\\ 1\\ 0\end{array}\right),|11=\left(\begin{array}{c}0\\ 0\\ 0\\ 1\end{array}\right),$$

as

$$N=\frac{1}{\sqrt{3}}\left(\begin{array}{cccc}0& 0& 0& 1\\ 0& 0& 0& 0\\ 1& 1& 1& 0\\ 0& 0& 0& 0\end{array}\right).$$
(22)
This gate transforms the computational basis as $`N|00=N|01=N|10=|10`$ and $`N|11=|00`$, which yields the truth table of the nand gate as in Table 1 if the second qubit of the output state is ignored. We thus call $`N`$ a quantum nand gate. Note that the second qubit always becomes $`|0`$ after the gate operation in order not to become entangled with the first qubit. To implement this nonunitary gate, we prepare a measurement $`\{M_0,M_1\}`$ with two outcomes, $`0`$ and $`1`$, as in Eq. (5). For the states in the computational basis, the probabilities of success are equal, $`p(|x;c)=|c|^2/3`$ for $`x\{00,01,10,11\}`$. When the initial state is

$$|\psi _{\mathrm{max}}=\frac{|00+|01+|10}{\sqrt{3}},$$
(23)
the probability of success becomes maximal due to constructive interference: $`p(|\psi _{\mathrm{max}};c)=|c|^2`$. Therefore, $`c`$ must satisfy $`0<|c|1`$. Otherwise $`M_1^{}M_1=IM_0^{}M_0`$ fails to be positive semidefinite. An explicit form of $`M_1`$ is given by

$$M_1=\frac{1}{3}\left(\begin{array}{cccc}2+a& 1+a& 1+a& 0\\ 1+a& 2+a& 1+a& 0\\ 1+a& 1+a& 2+a& 0\\ 0& 0& 0& 3b\end{array}\right),$$
(24)
where $`a=\sqrt{1|c|^2}`$ and $`b=\sqrt{1(|c|^2/3)}`$.

On the other hand, the minimum probability of success is

$$\underset{|\psi }{\mathrm{min}}p(|\psi ;c)=0,$$
(25)
since the minimum eigenvalue of $`N^{}N`$ is zero. Two eigenvectors correspond to the zero eigenvalue,

$$\frac{|00|01}{\sqrt{2}},\frac{|01|10}{\sqrt{2}}.$$
(26)
This means that the measurement never succeeds for the states in the two-dimensional subspace spanned by these vectors, due to destructive interference. For example, $`N\left(|00|01\right)/\sqrt{2}=0`$. Note that $`N`$ is not logically reversible because $`detN=0`$. When using $`N`$, we must exclude these wrong states from the input state.

Since $`M_1`$ is logically reversible ($`detM_10`$) in the non-optimal case $`|c|<1`$, the reversing measurement scheme can be utilized to improve the probability of success. We can thus perform the reversing measurement $`\{R_0,R_1\}`$ defined by Eq. (17). The explicit form of $`R_0`$ is

$$R_0=\frac{q}{3a}\left(\begin{array}{cccc}1+2a& 1a& 1a& 0\\ 1a& 1+2a& 1a& 0\\ 1a& 1a& 1+2a& 0\\ 0& 0& 0& 3a/b\end{array}\right).$$
(27)
It is easy to confirm that $`R_0M_1`$ is equal to $`qI`$ and that the eigenvalues of $`R_0^{}R_0`$ are less than or equal to $`1`$ if $`|q|\sqrt{1|c|^2}`$. The reversing measurement scheme then increases the probability of success as in Eq. (20) if $`|q|=\sqrt{1|c|^2}`$. For the states in the computational basis $`|x`$ with $`x\{00,01,10,11\}`$, we obtain

$$\stackrel{~}{p}_k(|x;c)=\frac{1\left(1|c|^2\right)^{k+1}}{3},$$
(28)
and for the maximally successful state we obtain

$$\stackrel{~}{p}_k(|\psi _{\mathrm{max}};c)=1\left(1|c|^2\right)^{k+1}.$$
(29)
In the limit of $`k\mathrm{}`$, they become the maximum allowable values, $`1/3`$ and $`1`$, respectively.

As an application of the quantum nand gate, we consider computing

$$\frac{1}{\sqrt{2^n}}\underset{x=0}{\overset{2^n1}{}}|x|0\frac{1}{\sqrt{2^n}}\underset{x=0}{\overset{2^n1}{}}|x|f(x)$$
(30)
for a given function $`f(x)`$. (Consider, for example, the modular exponentiation in Shor’s algorithm .) In conventional quantum computers, we build up a unitary quantum circuit for this computation by the following steps : (i) We construct an irreversible classical circuit to calculate $`xf(x)`$ using classical nand gates, since these gates are universal in classical computation. (ii) We replace the classical nand gates with classical Toffoli gates to make this classical circuit reversible, by adding ancilla bits. (iii) We translate this reversible classical circuit into a quantum one by replacing the classical Toffoli gates with quantum Toffoli gates. Note that the resultant circuit needs more qubits than the irreversible classical circuit, due to step (ii).

Because all coefficients of the linear combination in Eq. (30) are positive, no destructive interference occurs in operating the quantum nand gate. We thus utilize the quantum nand gate to reduce the number of qubits needed. Instead of steps (ii) and (iii), we directly replace the classical nand gates with quantum nand gates. This procedure allows us to reduce the number of qubits needed to perform calculation (30), because the quantum nand gate is a two-qubit gate, unlike the quantum Toffoli gate. However, the quantum nand gate is probabilistic, since it is implemented by quantum measurement. When all the classical nand gates are replaced with quantum nand gates, the probability of success becomes exponentially small as the number of nand gates increases. Thus, in practice, we replace only some classical nand gates with quantum ones. After dividing the function $`f`$ into two functions, $`g_1`$ and $`g_2`$, i.e.,

$$xg_1(x)g_2(g_1(x))=f(x),$$
(31)
we calculate $`g_1`$ using quantum nand gates and $`g_2`$ using quantum Toffoli gates. If $`g_1`$ contains $`m`$ quantum nand gates, this method can save $`m`$ qubits with the probability of success $`(|c|^2/3)^m`$. By checking the measurement outcome, we can be sure whether or not the gate operations are successful.

### 5.2 Abrams-Lloyd’s gate

Abrams and Lloyd  showed that NP-complete problems could be solved in polynomial time if quantum theory were nonlinear at some level. Although the nonlinearity of quantum theory is hypothetical, their work establishes a new link between a physical law and the power of computing machines. We here describe their nonlinear gate as a nonunitary gate.

Let $`F(x)`$ be a function that maps an $`n`$-bit input to a single bit $`\{0,1\}`$. Given an oracle to calculate $`F(x)`$, can we determine whether or not there exists an input value $`x`$ for which $`F(x)=1`$? The integer $`s`$ is defined as the number of such input values and, to simplify the problem, is assumed to be either $`0`$ or $`1`$. In order to solve this NP-complete problem, Abrams and Lloyd first prepare $`n`$ qubits $`|x`$ and one flag qubit $`|F(x)`$ in an entangled state

$$|\psi _i=\frac{1}{\sqrt{2^n}}\underset{x=0}{\overset{2^n1}{}}|x|F(x),$$
(32)
using the usual quantum computer. They then let a two-qubit quantum gate perform a nonlinear transformation

$`{\displaystyle \frac{1}{\sqrt{2}}}\left(|00+|11\right)`$ $``$ $`{\displaystyle \frac{1}{\sqrt{2}}}\left(|01+|11\right),`$
$`{\displaystyle \frac{1}{\sqrt{2}}}\left(|01+|10\right)`$ $``$ $`{\displaystyle \frac{1}{\sqrt{2}}}\left(|01+|11\right),`$ (33)
$`{\displaystyle \frac{1}{\sqrt{2}}}\left(|00+|10\right)`$ $``$ $`{\displaystyle \frac{1}{\sqrt{2}}}\left(|00+|10\right),`$
successively on the first and flag qubits, on the second and flag qubits, and so on through the $`n`$th and flag qubits. The final state is given by

$$|\psi _f=\left(\frac{1}{\sqrt{2^n}}\underset{x=0}{\overset{2^n1}{}}|x\right)|s,$$
(34)
in which the flag qubit is not entangled with the first $`n`$ qubits. Therefore, by measuring the flag qubit, the answer $`s`$ is found in polynomial time.

It is easy to see that our nonunitary gate can simulate Abrams-Lloyd’s nonlinear gate as

$$N_{\mathrm{AL}}=\frac{1}{\sqrt{6}}\left(\begin{array}{cccc}0& 1& 1& 0\\ 0& 1& 0& 1\\ 0& 1& 1& 0\\ 0& 1& 0& 1\end{array}\right),$$
(35)
even though the nonunitary gate is linear except for the normalization factor. This means that NP-complete problems could be solved in polynomial time if the $`N_{\mathrm{AL}}`$ gate could be applied with probability $`1`$ by some quantum dynamics. We can thus establish yet another new link between a physical law and the power of computing machines.

Unfortunately, as discussed in the preceding sections, the implementation of a nonunitary gate by quantum measurement is intrinsically probabilistic. Even if the implementing measurement is optimal ($`|c|=1`$), the $`N_{\mathrm{AL}}`$ gate succeeds only with probability $`1/6`$ for the states (33); otherwise an unsuccessful operator, e.g.,

$$M_1=\frac{1}{\sqrt{6}}\left(\begin{array}{cccc}\sqrt{6}& 0& 0& 0\\ 0& 0& 0& 0\\ 0& 1& 2& 0\\ 0& 1& 0& 2\end{array}\right),$$
(36)
is applied to the states. When the number of qubits is $`n`$, the total probability of success decays exponentially as $`(1/6)^n`$. To obtain a definite result, we must repeat the algorithm $`6^n`$ times, which consumes an exponential computation time.

## 6 Conclusions

We have formulated a nonunitary quantum circuit having nonunitary gates operated by quantum measurement. In contrast with recently proposed schemes on quantum computation using measurements , our gates utilize the nonunitarity fully in the sense that not only the physical implementation but also the logical operation is nonunitary. We have shown that the cnot gate, a complete set of one-qubit unitary gates, and the $`N_1(a)`$ gates constitute a universal set of gates for the nonunitary quantum circuit without the necessity of introducing ancilla qubits, and have shown that a nonunitary gate can be optimized by a reversing measurement scheme. These results will be useful for the construction of a quantum computer equipped with probabilistic error correction by the reversing measurement. More generally, the nonunitary quantum circuit can reduce the number of qubits required to perform some kinds of quantum computation, as illustrated by the quantum nand gate. Although we cannot reduce the number of qubits excessively, due to the probabilistic nature of the nonunitary gate, this approach would be useful for constructing a quantum computer as long as the number of available qubits is severely restricted. Moreover, apart from this practical interest, there may be an academic interest in extending quantum computation itself to include nonunitary operations. At least, using Abrams-Lloyd’s gate, the nonunitary quantum computer can solve NP-complete problems in polynomial time (if the probabilistic nature is ignored), whereas it is widely believed that the usual unitary quantum computer cannot do so. It would be interesting to quantify how much nonunitarity is required to solve NP-complete problems in polynomial time.

## Acknowledgments

This research was supported by a Grant-in-Aid for Scientific Research (Grant No. 15340129) by the Ministry of Education, Culture, Sports, Science and Technology of Japan.


text:
# An S2 Fluorescence Model for Interpreting High-Resolution Cometary Spectra. I. Model Description and Initial Results.

## 1 Introduction

Although comets hold important clues to the formation of the solar system, there is no complete picture of where comets formed (Mumma al., 2000; Irvine et al., 2000). The mixing ratio of the minor constituents of frozen gases in the ice-dust conglomerate of the nucleus is a very important clue to the original composition of the frozen gases in the solar nebula, but it is not well understood. A detailed and comprehensive description of production of minor species, such as S2, and their sources, and the inner coma chemistry are prerequisites for unambigous characterization of the nucleus. Understanding comets, in turn, yields insights into the origin of the solar system.

Several sulfur species have been detected in comets, including S2 which has a short lifetime and is concentrated in the innermost coma. The proximity of Comet IRAS-Araki-Alcock 1983d (A’Hearn et al., 1983a) and Comet Hyakutake C/1996 B2 (Weaver et al., 1996; Laffont et al., 1998) to the Earth favored the detection of emission lines of such a short-lived species. Recently, S2 has been detected in Comet Lee C/1999 H1 (Feldman et al., 1999).

Up to now pure vibrational models were used to analyse these data. Kim et al. (1990), using a multicycle fluorescence model, derived an abundance of 2.5$`\times 10^4`$ relative to water in International Ultraviolet Explorer (IUE) spectra of Comet IRAS-Araki-Alcock. The model developed by Laffont et al. (1998) shows that there is a fast evolution of S2 fluorescence spectra with the age of the molecule as it undergoes the solar radiation and consequently with the distance to the nucleus. On the basis of this model, it was possible to retrieve an upper limit to the abundance of 10-4 relative to water from IUE observations of Comet Hyakutake which is consistent with the abundance derived from HST observations a few days later (Weaver et al., 1996; A’Hearn et al., 1999). The abundance of S2 in Comet Lee is 3-5 $`\times 10^5`$ relative to water (Feldman et al., 1999).

Having applied a time-dependent model of the vibrational population of S2 to the fullest extent, it appeared that a more extensive model including the rovibrational structure of S2 was needed to provide additional clues about the physical and chemical nature of the inner coma of comets, especially since high spectral and spatial resolution cometary spectra containing S2 exist now. In this paper, we decribe such a model suitable for interpreting high resolution spectra of S2 and we combine the resulting spectra with a global coma model based on gas dynamics and chemistry. This is important for cometary applications and make it possible to follow the time evolution of S2 fluorescence in the inner coma.

Section 2.1 describes the model and presents our method of calculation. Synthetic S2 spectra at various age of the molecule are presented in section 3.1. In section 3.2, we compare this model with the pure vibrational model and point out important consequences of using a pure vibational model for analysing spectra of even moderate resolution. We apply our model to such observations, the IUE spectra of Comat IRAS-Araki-Alcock in which S2 was first detected and discuss the effects on the abundance and lifetime determination. In section 3.3, we explore the possible applications of this model for cometary observations, both with high spatial and spectral resolution. Finally, we summarize our conclusions and give directions for futur model enhancements in section 4.

## 2 Model Description

### 2.1 Time-Dependent Fluorescence Model

The $`B^3\mathrm{\Sigma }_u^{}`$-$`X^3\mathrm{\Sigma }_g^{}`$ system of S2 has been analysed in detail in the laboratory (see, e.g. Ikenoue (1960); Heaven et al. (1984); Matsumi et al. (1984); Smith & Hopkins (1981)) but, up to now, there is no complete model of S2 rovibrational fluorescence. Previous models only took into acount the vibrational levels of the molecule. Kim et al. (1990) used a multi-cycle fluorescence approach whereas our previous model (Boice & Laffont, 1997; Laffont et al., 1998) gave the fluorescence spectrum at any time after the release of the molecule from the nucleus. This time-dependent method is quantitatively different from the multi-cycle fluorescence approach. At no time do we assume that a given level is in steady state. This allows us to calculate the spectrum of the molecule at any moment. The period of time elapsed since the molecule release can be very short, of the order of microseconds, or very long, up to the point where steady state is reached. An immediate difference is noted between our results and those of Kim et al. (1990). They argue that the “first-cycle” spectrum is achieved only after about 100 s but we find that this spectrum is obtained after a few seconds.

We now have enhanced our time-dependent model by considering the rotational levels. We calculate synthetic fluorescence spectra of the $`B^3\mathrm{\Sigma }_u^{}`$-$`X^3\mathrm{\Sigma }_g^{}`$ system of S2 by solving the evolution equation of the population $`n_i`$ of the rovibrational levels $`i`$ as a function of time:

$$\dot{n}_i=n_i\underset{j}{}P_{ij}+\underset{j}{}n_jP_{ji}+Q_ii=1,\mathrm{},N$$
(1)
where $`P_{ij}`$ is the transition probability between levels $`i`$ and $`j`$. $`P_{ij}`$ may be either $`A_{ij}`$ in emission or $`B_{ij}\rho _{ij}`$ in absorption. Stimulated emission was considered and found to be negligible. The Einstein coefficients $`A_{ij}`$ and $`B_{ij}`$ were calculated using the Franck-Condon factors from Anderson et al. (1979), the absolute lifetimes from Quick & Weston (1981), and the solar irradiance $`\rho _{ij}`$ from A’Hearn et al. (1983b). The Hönl-London factors for $`\mathrm{\Sigma }`$-$`\mathrm{\Sigma }`$ transitions are derived from Herzberg (1989) formulae. There is no Q-branch for such transitions. In addition to the main branches P and R, satellite branches can also appear with appreciable strength (Tatum & Watson, 1971; Meyer & Crosley, 1973). At the moment, we did not consider satellite branches in our calculations, but we are aware that this may cause discrepencies with observations at high spectral resolution.

The model was constructed to include a general source (sink) term, $`Q_i`$, for taking into account processes such as collisional excitation (deexcitation). An estimate of the role of collisions shows that they are likely to be important very close to the nucleus. At a distance of 3 km above the nucleus surface, the number density of water (the dominant gas) is roughly $`10^{13}`$ cm-3. This results in a collision frequency of 350 s-1, assuming a collisional cross section of $`10^{15}`$ cm-2. Collisional processes may dominate the excitation in this region. At a distance of 400 km which is the approximate range of the observed S2 emissions, the collision frequency is reduced to 8 $`\times 10^2`$ s-1, but still comparable to the excitation rate by the solar radiation. The observed S2 intensity integrated along the line of sight will contain a contribution from the region near to the nucleus where collisions may be very important and a contribution from further out where collisions may also influence the emission process, but in a more moderate way. The relative weight of these two types of contributions will require a detailed investigation beyond the scope of the present study. It should be kept in mind that collision rates of S2 with other molecules are unknown at the low temperatures typical of the coma. Additional uncertainty in the model parameters would be introduced in order to include these collisional effects. Since the primary aim of this study is to calculate high-resolution, ro-vibrational synthetic spectra excited by solar fluorescence, collisional processes are outside the scope of these calculations. In a subsequent study, collisional processes will be investigated within the framework of the model outlined above.

We calculated the lines positions using the molecular constants for the $`X^3\mathrm{\Sigma }_g^{}`$ and $`B^3\mathrm{\Sigma }_u^{}`$ electronic states of S2 listed by Herzberg (1989). Molecular constants obtained from observations (Ikenoue, 1960) give no significant difference. We took into account the Swings effect due to the heliocentric velocity of the comet. The initial distribution is obtained with a Boltzmann temperature of 200 K, which is a typical temperature of the expanding gas at the surface of the nucleus, predicted by coma models (Boice & Benkhoff, 1996).

The model S2 molecule contains 34 vibrational levels in the electronic ground state $`X`$ and 10 in the excited state $`B`$. The molecule predissociates above this level (Ricks & Barrow, 1969). We considered hundred rotational levels within each vibrational level. Since deexcitations due to collisions have been neglected, no constraints are imposed on the rotational temperature. We decided to use a large number of rotational levels even though the higher ones are not effectively populated. The nuclear spin of S2 being equal to zero, the anti-symmetric levels are not populated. Given the selection rules, we considered more than 2000 rovibrational levels. The problem is to solve the large number of rate equations in the coupled network of ordinary differential equations, subject to the constraint of a conservation equation. Therefore, the problem is overdetermined and one of the equations is redundant. In practice, we solve the complete set of equations and use the conservation equation $`_in_i=1`$ to check the accuracy of the solution. The system is solved using the Gear method (Gear, 1971) for stiff differential equations where time constants vary by many orders of magnitude. This method uses variable time steps and error control techniques to preserve accuracy during the integration. Global linear invariants are found to be kept constant approximately to machine accuracy.

### 2.2 Coma Chemistry Model

We have developed a global model for the reactive multifluid gas flow in the coma, including gas release from the nucleus, the relationship of chemical abundances in the coma to those in the nucleus ices (depending on heliocentric distance of the comet), entrainment of dust by escaping coma gases, and fragmenation and evaporation of dust (distributed coma sources) (Huebner, 1991; Boice et al., 1995). The model solves the fluid dynamic equations for the mass, momentum, and energy for three neutral fluids (atomic and molecular hydrogen and the heavier bulk fluid.), and the elctrons. In the inner coma, the gas expands, cools, accelerates, and undergoes a plethora of photolytic (with optical depths effects) and gas-phase chemical reactions that transform the dozen or so parent molecules into hundreds of daughter species. Beyond the collision region, the multifluid gas flow for fast atomic hydrogen, fast molecular hydrogen, electrons, and the bulk of the coma gas undergoes a transition from fluid dynamic flow to free molecular flow.

The model produces cometocentric abundances of the coma gas species; velocities of the bulk gas, light atomic and molecular hydrogen with escape, and electrons; gas and electrons temperatures; column densities to facilitate comparison with observations, coma energy budget quantities; attenuation of the solar irradiance; and other quantities that can be related readily to observations. Model results are integrated in the line of sight for direct comparison with observations.

Several mechanisms have been proposed to explain the presence of S2 in the coma of comets (Vanysek, 1993; Saxena & Misra, 1995; A’Hearn et al., 2000). For our initial model we assume the simplest possible case: direct release of S2 from the nucleus with a production rate of 10-4 that of water, in order to simulate observations of Comet Hyakutake (Laffont et al., 1998; A’Hearn et al., 1999). The S2 molecule photodissociates at one of three assumed rates: 100s (Meier et al., 1999), 200s (de Almeida & Singh, 1986; Budzien & Feldman, 1992), and 450s (A’Hearn et al., 1983a), as this rate is not well known. No dust was included for this work. With such simple chemistry, we have used our coma model to incorporate dynamical and optical depth effects accurately since S2 is confined to the innermost region of the coma where these effects are most important.

## 3 Results

### 3.1 Synthetic Fluorescence Spectra

Individual synthetic fluorescence spectra of S2 are presented in figure 1 as a function of age of the molecule, obtained considering an irradiation equivalent to the solar irradiation at a heliocentric distance of 1 AU. At short times, corresponding to small cometocentric distances, the brightest lines are in the range 280 - 300 nm (e.g the 9-0 band at 282.9 nm and the 7-1 band at 296.1 nm) and the intensity of these lines does not change a lot with age $`t`$. These lines correspond to transitions from the levels $`v^{}`$ = 7 to 9 that reach a value close to the steady state value within 1s, as shown on figure 2a. This figure represents the population of the vibrational levels in the B-state, that is the sum of the population of the rotational levels in one vibrational level. When the time increases, the lower vibrational levels are populated and the lines at long wavelengths become brighter, such as the 3-3 band at 324.5 nm or the 2-3 band at 328.9 nm.

After a period of time of roughly 100s, the relative intensities of the lines are nearly constant (see figure 1). But inside a vibrational level, the population of the higher rotational levels continue to slowly increase, approaching steady state with the solar irradiation, to the detriment of the lower rotational levels.

### 3.2 Comparison with the Pure Vibrational Model

Our pure vibrational, time-dependent model tended to show that the fluorescence spectrum varies the most between t = 0 and 200 seconds, when the intensities have reached 90% of the steady-state values, but very little afterwards until about 600s, when steady state is effectively achieved (figure 2b). This result is different from the one deduced from our rovibrational model which shows that the global population of the vibrational levels are constant after about 100s. The numerous rotational levels allow the electrons to reach higher levels at a faster rate due to the overestimate of the Einstein coefficients for the emission when ignoring the rotational levels.

Using a pure vibrational model to interpret the relative intensities can lead to errors in estimating the effective solar irradiation time of S2 in the coma which can affect its derived lifetime against destructive processes. Indeed, the S2 lifetime is not a well known parameter. The lifetime deduced from observations in Comet IRAS-Araki-Alcock (A’Hearn et al., 1983a; Budzien & Feldman, 1992) and in Comet Hyakutake (Meier et al., 1999), and from laboratory studies (de Almeida & Singh, 1986) ranges between 100 and 450 seconds. The last value was derived by A’Hearn et al. (1983a) and is consistent with the fact that the steady-state spectrum gives the best fit for Comet IRAS-Araki-Alcock. However, we have shown above that even if considering a lifetime as short as 100s, the molecules have enough time to reach a state closely resembling the steady state. Lets consider a lifetime of 200s which is in better agreement with the laboratory calculations (de Almeida & Singh, 1986) and the scale length of 200 km derived more recently from the IUE spectrum of Comet IRAS-Araki-Alcock (Budzien & Feldman, 1992). The g-factors being very similar to those of the steady-state, the number of molecules in the coma will be the same and the abundance will be roughly twice higher than when considering a 450 s lifetime. An overestimate of the lifetime leads to a smaller value of derived abundance. Care must be taken when comparing abundance values derived by different groups.

Another difference between the two models is the displacement between the band heads considered in the pure vibrational model and the wavelength of maximum intensity resulting from the development of the bands over many rotational levels. Once the rovibrational lines are convolved with a FWHM gaussian of 1.1 nm corresponding to the instrumental resolution of IUE, the displacement is around 3 Å, that is similar to the shift observed in IUE spectra of Comet IRAS-Araki-Alcock (A’Hearn et al., 1983a).

### 3.3 Application to Cometary S2

#### 3.3.1 S2 Fluorescence in a Column of the Coma

An observation of a given region of the coma gives the superposition of emissions of all the molecules in a column. These molecules are at different cometocentric distances, they have different age $`t`$ and hence have undergone different solar irradiation times. In order to model the S2 cometary fluorescence, we combined our fluorescence model with a global coma model based on dynamics and chemistry as described in section 2.2 (Huebner, 1991; Boice et al., 1995; Boice & Benkhoff, 1996). The number density $`n`$ of S2 given by the coma model is shown in figure 3 as a function of age $`t`$ and distance to the nucleus surface $`R`$ for different lifetimes: $`\tau `$ = 100s, 200s and 450s.

We weighted the individual fluorescence spectra with the number density given by the coma model as follows:

$$\overline{F}_\lambda (t,\rho )=_{\frac{\pi }{2}}^{\frac{\pi }{2}}F_\lambda (t)n(t)\frac{\rho }{cos^2\theta }𝑑\theta $$
(2)
where $`F(t)`$ is the synthetic spectrum obtained at the time $`t`$ since formation of the molecule, $`n(t)`$ is the number density at the distance $`R`$ from the nucleus surface reached by the molecule in $`t`$, and $`\rho `$ is the projected distance of the column to the nucleus surface. The angle $`\theta `$ varies from $`\frac{\pi }{2}`$ to $`\frac{\pi }{2}`$ to include the whole column. We have ignored the Greenstein effect for molecules within the column.

The superimposed non-equilibrium spectra that would be detected on the surface of the nucleus and 73 km away from it are plotted in figure 4, using a lifetime of 200 s. The number density decreases by more than 103 from the nucleus to 73 km away which causes an important decrease in the emission intensity. Moreover, we observe a shift in intensity from the $``$ 280-300 nm region to the $``$ 330-380 nm region. The maximum of emissions on the nucleus is the 7-1 band whereas at 73 km away from the nucleus, the maximum of emissions has shifted to the 2-3 band. Also, bands at longer wavelengths are stronger relative to the brightest bands.

Up to now, we considered an initial temperature of 200 K, which is a correct assumption if S2 is released from the nucleus. Other mechanisms for the formation of S2 have been proposed, involving chemical reactions (Saxena & Misra, 1995; A’Hearn et al., 2000), or a grain source (Vanysek, 1993). For these alternative assumptions, the excitation of S2 when it is formed is different. However, if we consider an initial temperature of 400 K, the effects due to the initial distribution is not perceptible when integrating over the line of sight as soon as one observe a few kilometres away from the nucleus.

Practically, we do not observe only one column in the coma but many within an aperture $`A`$, for instance a slit or a hole:

$$_\lambda (t,A)=_{\text{area}}\overline{F}_\lambda (t,\rho )𝑑A$$
(3)
It is important to integrate the weighted spectra within an aperture for simulating real observations. The spectrum will be different depending on the width of the slit, or if the slit is centered or off-centered from the nucleus. For instance, we can simulate an observation with a slit having an aperture of 0.87 $`\times `$ 7.4” or 68 $`\times `$ 580 km2 centered on the nucleus. This case actually simulates ground-based observations of Comet Hyakutake by Meier et al. (1999). The simulated spectra are shown in figure 5 for the lifetimes $`\tau `$ = 450, 200 and 100s. Considering a short lifetime leads to a smaller intensity but the shape of the spectrum is also different depending on $`\tau `$ (in particular, the relative intensities between the 280-310 nm region and the rest of the spectrum vary considerably). This fact is not relevant for spectra such as IUE spectra where the maximum wavelength is about 320 nm but may be interesting to consider in the case of visible spectra such as the ones obtained by Meier et al. (1999). We also considered the effect of having the same slit off-centered with an offset of 2”. A’Hearn et al. (1999) reported that with such an offset, S2 was no longer detected. With $`\tau `$ = 450s, the intensities are reduced by a factor of $``$ 3 compared to observations with a slit centered on the nucleus. This factor is 5 with $`\tau `$ = 200s and 12 with $`\tau `$ = 100s.

#### 3.3.2 S2 Fluorescence at High Spectral Resolution

Another application of this model is the interpretation of high spectral resolution spectra. Figure 6 shows the synthetic rotational structure of the 1-5 band for a molecule of age $`t`$=200s. This band is superimposed with the faint 6-8 band (dotted line). Also shown are the modeled lines convolved with a FWHM gaussian of 0.2 Å, which corresponds to ground-based observations of Comet Hyakutake (Meier et al., 1999). Near the band head, the convolution shows a steep increase due to the overlapping of many lines. Further away, one stucture contains the P and R lines. This 1-5 band was the brightest one detected by Meier et al. (1999). Table 1 lists the most intense bands predicted by the model after 200s solar irradiation time. These bands were effectively detected by Meier et al. (1999). The model shows that they become dominant very quickly once the molecule is released from the nucleus, within 45 seconds (figure 7). Some of the other brightest bands in table 1 were not detected because they are contaminated by stronger emission lines such as bands of OH(0-0), OH(1-1), and NH(0-0). Due to no constraint on temperature, the rotational temperature given by the modeled spectrum is too high compared to the 45K observed rotational temperature (Kim, 2000).

The upper spectrum in figure 7 is obtained for a molecule aged of 1s. The two bands, 7-4 and 9-6, are dominant. The intensity of these bands, particularly the 7-4 band, decrease relative to the other bands when the exposure time increases. The dominance of these bands in a spectrum with high spatial resolution is therefore a strong indication of freshly released S2 molecules.

## 4 Conclusion

We developed a time-dependent fluorescence model of S2 and combined it with a global coma model, for interpreting observations in different coma regions. As it takes into account the rotational structure of the molecule, it can also be used to analyze high spectral resolution observations, such as those obtained in Comet Hyakutake. We point out that it is also important to consider the rotational levels of S2 in the fluorescence calculations to interpret even moderate resolution spectra such as IUE spectra. We also demonstrated the need of a time-dependent model to allow better estimates of the lifetime and to determine the lines characteristic of the freshly released molecules.

In this work, we concentrated on linking the physics and chemistry of the coma and the cometary fluorescence. This is the first time to our knowledge that a gas dynamics model with chemistry has been coupled with a time-dependent fluorescence model to analyse cometary emissions, representing a leap forward in our ability to gain insight into the physical and chemical processes in the inner coma and the nature of parent species. This global model with many detailed processes in the inner coma has great potential to resolve issues regarding the detailed rotational lines intensities as functions of distance from the nucleus, collision frequency, and production rates and to gain insights into the composition into the cometary nucleus. To this end, the future direction of this work will be to investigate coma temperature profiles, the effects due to optical depth in the inner coma for the emergent S2 emissions, and also the role of collisions. Considering collisions would allow self-consistent calculations of the rotational temperature for direct comparison to observations. Using the global coma model, we will also consider a more complete chemistry of S2, not only photolysis for the production and destruction of S2 in cometary comæ.

We wish to acknowledge support from the NSF Planetary Astronomy Program and the Observatoire de Besançon. We thank Guy Moreels for fruitful comments on the work and the manuscript.