text:
# 1 Introduction

## 1 Introduction

We present a spin density matrix (SDM) analysis  of $`\mathrm{W}`$ bosons pair-produced in $`\mathrm{e}^+\mathrm{e}^{}`$ collisions at LEP using data collected by the OPAL collaboration with centre-of-mass energies between 183 GeV and 209 GeV.

The Standard Model (SM) tree-level Feynman diagrams for $`\mathrm{W}`$ pair production at LEP are the $`s`$-channel diagrams with either a $`\mathrm{Z}^0`$ or a photon propagator and the $`t`$-channel neutrino exchange diagram. Following the standard nomenclature, these three charged current diagrams are collectively referred to as $`\text{CC}03`$ . The $`\mathrm{WWZ}`$ and $`\mathrm{WW}\gamma `$ vertices in the $`s`$-channel Feynman diagrams represent triple gauge couplings (TGC).

By measuring the spin state of the $`\mathrm{W}`$ bosons we can investigate the physics of the TGC vertices and thereby test the $`SU(2)_L\times U(1)_Y`$ gauge structure of the electroweak sector. The longitudinal helicity component of the spin is of particular interest as it arises in the SM through the electroweak symmetry-breaking mechanism which generates the mass of the $`\mathrm{W}`$. In addition, comparisons of the spin states of the $`\mathrm{W}^{}`$ and $`\mathrm{W}^+`$ are sensitive to $`\mathrm{CP}`$-violating effects. Such effects are absent both at tree-level and at the one-loop level in the SM.

In order to probe the spin state of a $`\mathrm{W}`$ boson, it is necessary to reconstruct the directions in which its decay products are emitted. The polar angle of the $`\mathrm{W}^{}`$ with respect to the electron beam direction is denoted by $`\theta _\mathrm{W}`$ throughout this paper. The polar and azimuthal angles of the outgoing fermion in the rest frame of the parent $`\mathrm{W}^{}`$ are denoted by $`\theta _f^{}`$ and $`\varphi _f^{}`$ respectively 111The axes of the right-handed coordinate system in the parent $`\mathrm{W}`$ rest frame are defined using the helicity axes convention such that the $`z^{}`$-axis is along the boost direction, $`\widehat{b}`$, from the laboratory frame, and the $`y^{}`$-axis is in the direction $`\widehat{\mathrm{e}}^{}\times \widehat{b}`$, where $`\widehat{\mathrm{e}}^{}`$ is the direction of the incoming electron beam.. The polar and azimuthal angles of the outgoing anti-fermion in the rest frame of the parent $`\mathrm{W}^+`$ are denoted by $`\theta _{\overline{f}}^{}`$ and $`\varphi _{\overline{f}}^{}`$ respectively.

The SDM formalism is described in section 2 whilst the practical implementation is explained in section 4. Section 3 details the data samples and Monte Carlo simulations used in this analysis. The sources of systematic uncertainty in the results are explained in section 5. The measured fractions of longitudinally polarised $`\mathrm{W}`$ bosons and other related results are presented in section 6 and their implications discussed in section 7.

## 2 Representation of the $`𝐖`$ boson spin state

### 2.1 The spin density matrix

The angular distributions of the decay products of an ensemble of $`\mathrm{W}`$ bosons can be analysed to determine the composition of the average spin state, which depends on the centre-of-mass energy of the reaction, $`\sqrt{s}`$, and the polar production angle of the $`\mathrm{W}^{}`$, $`\theta _\mathrm{W}`$. It is convenient to represent this composition by the spin density matrix, $`\rho _{\tau \tau ^{}}`$, defined as :

$`\rho _{\tau \tau ^{}}^\mathrm{W}^{}(s,\mathrm{cos}\theta _\mathrm{W})`$ $`=`$ $`{\displaystyle \frac{_{\lambda ,\lambda ^{}}F_\tau ^{(\lambda ,\lambda ^{})}(F_\tau ^{}^{(\lambda ,\lambda ^{})})^{}}{_{\lambda ,\lambda ^{},\tau }\left|F_\tau ^{(\lambda ,\lambda ^{})}\right|^2}},`$ (1)
where $`F_\tau ^{(\lambda ,\lambda ^{})}`$ is the helicity amplitude for producing a $`\mathrm{W}^{}`$ with helicity $`\tau `$ from an electron with helicity $`\lambda `$ and positron with helicity $`\lambda ^{}`$. As the $`\mathrm{W}`$ boson has unit spin, $`\tau `$ can take the values $`+1`$, $`0`$ or $`1`$. The SDM for the $`\mathrm{W}^+`$ is defined analogously in terms of the $`\mathrm{W}^+`$ helicity amplitudes.

The SDM is an Hermitian matrix with unit trace, and is fully described by eight free parameters. The elements lying on its major diagonal are the probabilities of observing a $`\mathrm{W}`$ boson in each of the three possible helicity states and are therefore positive as well as purely real. The real and imaginary parts of the off-diagonal terms measure the interference between the helicity amplitudes.

### 2.2 Projection operators

Assuming a $`\mathrm{V}\mathrm{A}`$ structure for the $`\mathrm{W}^{}`$ coupling to fermions, the expected angular distribution for massless fermions in the rest frame of the parent $`\mathrm{W}^{}`$ is given in terms of the diagonal elements of the SDM  by:

$`{\displaystyle \frac{1}{\sigma }}{\displaystyle \frac{\mathrm{d}\sigma }{\mathrm{d}\mathrm{cos}\theta _f^{}}}`$ $`=`$ $`\rho _{}{\displaystyle \frac{3}{8}}\left(1+\mathrm{cos}\theta _f^{}\right)^2+\rho _{00}{\displaystyle \frac{3}{4}}\mathrm{sin}^2\theta _f^{}`$ (2)
$`+\rho _{++}{\displaystyle \frac{3}{8}}\left(1\mathrm{cos}\theta _f^{}\right)^2.`$
In this paper, $`\sigma `$ is the cross-section for the process $`\mathrm{e}^+\mathrm{e}^{}\mathrm{W}^+\mathrm{W}^{}\mathrm{q}\overline{\mathrm{q}}^{}\mathrm{}\nu _{\mathrm{}}`$. In practice, the ratios of the masses of the SM leptons and quarks to the mass of the $`\mathrm{W}`$ boson are sufficiently small that deviations from equation (2) are negligible compared to the statistical precision of the measurements being made222The top quark is too massive to be produced from on-shell $`\mathrm{W}`$ bosons and the production of bottom quarks is highly suppressed.. Hence, it is possible to extract the diagonal elements of the SDM by fitting this function to the $`\mathrm{cos}\theta _f^{}`$ distribution obtained from the data. Such an analysis has been published by the L3 collaboration .

As in previous OPAL analyses , we use the alternative method of constructing projection operators, $`\mathrm{\Lambda }_{\tau \tau ^{}}`$, which satisfy:

$`\rho _{\tau \tau ^{}}^\mathrm{W}^{}(s,\mathrm{cos}\theta _\mathrm{W})`$ $`=`$ $`{\displaystyle \frac{\frac{\mathrm{d}^3\sigma }{\mathrm{d}\mathrm{cos}\theta _\mathrm{W}\mathrm{d}\mathrm{cos}\theta _f^{}\mathrm{d}\varphi _f^{}}\mathrm{\Lambda }_{\tau \tau ^{}}\mathrm{d}\mathrm{cos}\theta _f^{}\mathrm{d}\varphi _f^{}}{\frac{\mathrm{d}\sigma }{\mathrm{d}\mathrm{cos}\theta _\mathrm{W}}}}.`$ (3)
Equations (4) to (6), listed below, give the projection operators used to extract the diagonal elements of the $`\mathrm{W}^{}`$ SDM. They depend only on the polar production angle of the fermion, $`\theta _f^{}`$. The projection operators corresponding to the off-diagonal elements of the $`\mathrm{W}^{}`$ SDM are given in equations (7) to (9) and have azimuthal angular dependence.

$`\mathrm{\Lambda }_{}`$ $`=`$ $`\frac{1}{2}(5\mathrm{cos}^2\theta _f^{}+2\mathrm{cos}\theta _f^{}1)`$ (4)
$`\mathrm{\Lambda }_{00}`$ $`=`$ $`25\mathrm{cos}^2\theta _f^{}`$ (5)
$`\mathrm{\Lambda }_{++}`$ $`=`$ $`\frac{1}{2}(5\mathrm{cos}^2\theta _f^{}2\mathrm{cos}\theta _f^{}1)`$ (6)
$`\mathrm{\Lambda }_+`$ $`=`$ $`2e^{2i\varphi _f^{}}`$ (7)
$`\mathrm{\Lambda }_{+0}`$ $`=`$ $`{\displaystyle \frac{8}{3\pi \sqrt{2}}}\left(14\mathrm{cos}\theta _f^{}\right)e^{i\varphi _f^{}}`$ (8)
$`\mathrm{\Lambda }_0`$ $`=`$ $`{\displaystyle \frac{8}{3\pi \sqrt{2}}}\left(1+4\mathrm{cos}\theta _f^{}\right)e^{i\varphi _f^{}}`$ (9)
The operators for the $`\mathrm{W}^+`$ can be obtained by replacing $`\mathrm{cos}\theta _f^{}`$ and $`\varphi _f^{}`$ by $`\mathrm{cos}\theta _{\overline{f}}^{}`$ and $`\varphi _{\overline{f}}^{}`$.

### 2.3 Polarised cross-sections

The longitudinally and transversely polarised differential cross-sections for $`\mathrm{W}`$ production are given in terms of the SDM elements by :

$`{\displaystyle \frac{\mathrm{d}\sigma _L}{\mathrm{d}\mathrm{cos}\theta _\mathrm{W}}}`$ $`=`$ $`\rho _{00}{\displaystyle \frac{\mathrm{d}\sigma }{\mathrm{d}\mathrm{cos}\theta _\mathrm{W}}}`$ (10)
$`{\displaystyle \frac{\mathrm{d}\sigma _T}{\mathrm{d}\mathrm{cos}\theta _\mathrm{W}}}`$ $`=`$ $`\left(\rho _{++}+\rho _{}\right){\displaystyle \frac{\mathrm{d}\sigma }{\mathrm{d}\mathrm{cos}\theta _\mathrm{W}}}.`$ (11)
The electric charge of the charged lepton in a $`\mathrm{q}\overline{\mathrm{q}}^{}\mathrm{}\nu `$ event can be reliably reconstructed so that there is no ambiguity in determining $`\mathrm{cos}\theta _f^{}`$ or $`\varphi _f^{}`$ for use in the projection operators. The charge of a quark which originates a hadronic jet is not readily accessible, so the measured angular distributions for hadronically decaying $`\mathrm{W}`$ bosons are folded such that $`\mathrm{cos}\theta _f^{}`$ lies between 0 and 1 and $`\varphi _f^{}`$ lies between 0 and $`\pi `$. Although neither $`\rho _{++}`$ nor $`\rho _{}`$ can be measured individually after this folding, their sum is unchanged and the polarised differential cross-sections can still be evaluated.

The total polarised cross-sections are obtained by integrating the differential cross-sections with respect to $`\mathrm{cos}\theta _\mathrm{W}`$.

### 2.4 Effects of $`\mathrm{𝐂𝐏}`$ violation

Much of the sensitivity of $`\mathrm{W}`$ pair production to $`\mathrm{CP}`$-violating interactions is contained in the distributions of the azimuthal angles $`\varphi _f^{}`$ and $`\varphi _{\overline{f}}^{}`$. Both azimuthal angular distributions are symmetric about zero at tree-level in the SM. The presence of a $`\mathrm{CP}`$-violating phase at the TGC vertex would, in general, shift the distributions to introduce an asymmetry. This effect can be measured from the off-diagonal elements of the SDM, as described below.

Under the assumption of $`\mathrm{CP}`$ invariance, the SDM for the $`\mathrm{W}^{}`$ and the SDM for the $`\mathrm{W}^+`$ are related by :

$`\rho _{\tau \tau ^{}}^\mathrm{W}^{}`$ $`=`$ $`\rho _{\tau \tau ^{}}^{\mathrm{W}^+}.`$ (12)
The time-reversal operator $`\mathrm{T}`$ can be approximated by the pseudo time-reversal operator $`\widehat{\mathrm{T}}`$ which transforms the helicity amplitudes into their complex conjugates rather than interchanging their initial and final states. At tree-level, the effect of the pseudo time-reversal operator is exactly equivalent to the effect of the true time reversal operator . Under the assumption of $`\mathrm{CP}\widehat{\mathrm{T}}`$ invariance, the SDM for the $`\mathrm{W}^{}`$ and the SDM for the $`\mathrm{W}^+`$ are related by:

$`\rho _{\tau \tau ^{}}^\mathrm{W}^{}`$ $`=`$ $`\left(\rho _{\tau \tau ^{}}^{\mathrm{W}^+}\right)^{}.`$ (13)
It follows that tree-level $`\mathrm{CP}`$ non-conserving effects will only violate the imaginary part of equation (12). This motivates the construction of $`\sigma _{\tau \tau ^{}}^\mathrm{W}^{}`$ and $`\sigma _{\tau \tau ^{}}^{\mathrm{W}^+}`$ which are defined below in terms of the imaginary parts of the off-diagonal SDM elements and are measured in units of cross-section:

$`\sigma _{\tau \tau ^{}}^\mathrm{W}^{}`$ $`=`$ $`{\displaystyle _1^{+1}}Im\left\{\rho _{\tau \tau ^{}}^\mathrm{W}^{}\right\}{\displaystyle \frac{\mathrm{d}\sigma }{\mathrm{d}\mathrm{cos}\theta _\mathrm{W}}}\mathrm{d}\mathrm{cos}\theta _\mathrm{W}`$ (14)
$`\sigma _{\tau \tau ^{}}^{\mathrm{W}^+}`$ $`=`$ $`{\displaystyle _1^{+1}}Im\left\{\rho _{\tau \tau ^{}}^{\mathrm{W}^+}\right\}{\displaystyle \frac{\mathrm{d}\sigma }{\mathrm{d}\mathrm{cos}\theta _\mathrm{W}}}\mathrm{d}\mathrm{cos}\theta _\mathrm{W}.`$ (15)
From these quantities we form experimentally accessible $`\mathrm{CP}`$-odd observables:

$`\mathrm{\Delta }_+^{\mathrm{CP}}`$ $`=`$ $`\sigma _+^\mathrm{W}^{}\sigma _+^{\mathrm{W}^+}`$ (16)
$`\mathrm{\Delta }_{+0}^{\mathrm{CP}}`$ $`=`$ $`\sigma _{+0}^\mathrm{W}^{}\sigma _0^{\mathrm{W}^+}`$ (17)
$`\mathrm{\Delta }_0^{\mathrm{CP}}`$ $`=`$ $`\sigma _0^\mathrm{W}^{}\sigma _{+0}^{\mathrm{W}^+}.`$ (18)
We also construct $`\mathrm{CP}\widehat{\mathrm{T}}`$-odd observables sensitive to the presence of loop effects:

$`\mathrm{\Delta }_+^{\mathrm{CP}\widehat{\mathrm{T}}}`$ $`=`$ $`\sigma _+^\mathrm{W}^{}+\sigma _+^{\mathrm{W}^+}`$ (19)
$`\mathrm{\Delta }_{+0}^{\mathrm{CP}\widehat{\mathrm{T}}}`$ $`=`$ $`\sigma _{+0}^\mathrm{W}^{}+\sigma _0^{\mathrm{W}^+}`$ (20)
$`\mathrm{\Delta }_0^{\mathrm{CP}\widehat{\mathrm{T}}}`$ $`=`$ $`\sigma _0^\mathrm{W}^{}+\sigma _{+0}^{\mathrm{W}^+}.`$ (21)
No assumptions about the form of the TGC vertices are necessary to extract these observables from the data. Hence this study is complementary to the $`\mathrm{CP}`$-violating TGC parameter measurements previously published by ALEPH and OPAL .

## 3 Data and Monte Carlo simulations

### 3.1 Data sample

This analysis used data collected by the OPAL detector  at LEP during the years 1997 to 2000. The data were collected with centre-of-mass energies clustered around eight nominal energy points: 183 GeV, 189 GeV, 192 GeV, 196 GeV, 200 GeV, 202 GeV, 205 GeV and 207 GeV.

Events with $`\mathrm{q}\overline{\mathrm{q}}^{}\mathrm{}\nu `$ final states originating from a pair of $`\mathrm{W}`$ bosons, where the charged lepton can be either an electron, muon or $`\tau `$-lepton, are referred to as signal in the remainder of the paper. The final state can additionally contain any number of photons. Events of all other types are referred to as background. Only those data events compatible with the signal definition were used to form the SDM.

The luminosity-weighted mean centre-of-mass energies and integrated luminosities of the data samples, as obtained from measurements of small angle Bhabha events in the silicon tungsten forward calorimeter , are listed in table 1. The total integrated luminosity was 678.5 pb-1, which corresponds to a SM prediction of approximately 5000 signal events being produced. The eight data samples were analysed separately and the results from each of these analyses were then combined using the method described in section 6.

### 3.2 Monte Carlo simulations

Samples of simulated data events with four-fermion final states consistent with having been produced via a pair of $`\mathrm{W}`$ bosons were generated using the KandY Monte Carlo (MC) generator formed from the YFSWW3  and KORALW 1.51  software packages. These events were weighted by factors calculated using KandY to provide $`\text{CC}03`$ signal samples (the $`\text{CC}03`$ Feynman diagrams are described in section 1). Four-fermion final states inconsistent with having been produced via a pair of $`\mathrm{W}`$ bosons were generated using KORALW 1.42 . Additional samples of four-fermion and $`\text{CC}03`$ events used in studies of systematic effects were also generated using KORALW 1.42. The EXCALIBUR  MC generator was used to re-weight four-fermion events for parts of the systematic error analysis. The KandY and KORALW samples used in the main analysis were hadronised using JETSET . To estimate the fragmentation and hadronisation systematic uncertainties, HERWIG 6.2  and ARIADNE 4.11  were used as alternatives to JETSET for simulating hadronisation in some KORALW samples.

In addition to four-fermion events, only quark-pair or two-photon events were found to be significant sources of background for the event selection described in section 4.1. Samples of $`\mathrm{Z}^0/\gamma \mathrm{q}\overline{\mathrm{q}}`$ events were generated by KK2F  and hadronised by JETSET whilst multi-peripheral two-photon processes with hadronic final states ($`\mathrm{e}^+\mathrm{e}^{}\mathrm{e}^+\mathrm{e}^{}\gamma \gamma \mathrm{e}^+\mathrm{e}^{}\mathrm{q}\overline{\mathrm{q}}^{}`$) were simulated by HERWIG.

The MC samples were processed by the full OPAL simulation program  and then reconstructed in the same way as the data.

## 4 Measurement of the $`𝐖`$ boson spin state

### 4.1 Event selection and reconstruction

The selection algorithm applied to the data to identify $`\mathrm{q}\overline{\mathrm{q}}^{}\mathrm{}\nu `$ candidate events had four parts: the pre-selection, the likelihood selection, the kinematic fit used to derive estimates of the momentum vectors of the four fermions from the $`\mathrm{W}`$ decays, and the final selection. Details of the pre-selection and likelihood selection have been published previously in  and were based on the 172 GeV $`\mathrm{q}\overline{\mathrm{q}}^{}\mathrm{}\nu `$ selection described in appendix A of . Details of the kinematic fits and final selection are given in . The number of events passing the full selection is shown in table 1.

For each selected $`\mathrm{q}\overline{\mathrm{q}}^{}\mathrm{}\nu `$ candidate event, the fitted momentum vectors of the four fermions were used to calculate the production and decay angles of the $`\mathrm{W}`$ bosons required for the remainder of the analysis. The events were then divided into eight $`\mathrm{cos}\theta _\mathrm{W}`$ bins of equal width. The true number of signal events produced in each bin was estimated by:

$`N_k`$ $`=`$ $`{\displaystyle \underset{i=1}{\overset{n_k}{}}}\left({\displaystyle \frac{p}{ϵ}}\right)^{(i)},`$ (22)
where the sum is over all $`n_k`$ data events reconstructed in the bin and $`p/ϵ`$ is a detector correction factor (defined in section 4.2) which allows for variations with the polar and azimuthal angles of the efficiency, purity and angular resolutions. The unpolarised differential cross-section needed to evaluate equations (10), (11), (14) and (15) was estimated by dividing these numbers by the luminosities given in table 1.

Using the same notation as above, the statistical estimators for the SDM elements were given by:

$`\rho _{\tau \tau ^{}}^k`$ $`=`$ $`{\displaystyle \frac{1}{N_k}}{\displaystyle \underset{i=1}{\overset{n_k}{}}}\left({\displaystyle \frac{p}{ϵ}}\right)^{(i)}.\mathrm{\Lambda }_{\tau \tau ^{}}^{(i)},`$ (23)
The estimators for the diagonal elements of the SDM were not explicitly constrained to lie between 0 and 1, and hence could have unphysical values due to statistical fluctuations in the data. In addition, the detector correction treated $`p/ϵ`$ as statistically independent in each angular bin. Therefore, the values of the estimators in different $`\mathrm{cos}\theta _\mathrm{W}`$ bins were statistically uncorrelated.

As the $`\mathrm{CP}`$ and $`\mathrm{CP}\widehat{\mathrm{T}}`$ symmetry tests rely on measuring asymmetries in the azimuthal angular distributions, the folded distributions obtained from hadronically decaying $`\mathrm{W}`$ bosons were not used in evaluating the off-diagonal elements of the SDM.

### 4.2 Detector correction

The MC samples listed in section 3.2 were used to estimate the efficiency and purity of the event selection and the angular resolution with which the directions of the $`\mathrm{W}`$ bosons and their decay products were reconstructed in the detector. The overall selection efficiency varied between $`78\%`$ and $`81\%`$, and the purity varied between $`93\%`$ and $`95\%`$ depending on the centre-of-mass energy. In addition, the efficiency varied between $`44\%`$ and $`92\%`$, and the purity varied between $`15\%`$ and $`100\%`$ in the $`\mathrm{cos}\theta _\mathrm{W}`$-$`\mathrm{cos}\theta _l^{}`$ plane. Variations of the efficiency and purity with $`\mathrm{cos}\theta _q^{}`$ and $`\varphi _l^{}`$ were smaller but significant. The angular resolution was dominated by the measurement uncertainties in the four-momenta of the hadronically decaying $`\mathrm{W}`$ bosons, but additionally included a small contribution from the $`3\%`$ of charged leptons which were assigned an incorrect charge (mostly in the $`\mathrm{q}\overline{\mathrm{q}}^{}\tau \nu `$ channel). As the generator-level MC values of $`\theta _\mathrm{W}`$ were obtained after boosting to the centre-of-mass frame of the four fermions whereas the reconstructed values were measured in the lab frame, the angular resolution was sensitive to initial-state radiation (ISR) effects.

After reconstruction, each data event was scaled by a detector correction factor ($`p/ϵ`$ in equation (23)) given by the purity divided by an efficiency-like scaling factor. The scaling factor was defined as the ratio of signal MC events reconstructed in a given angular bin divided by the number of signal MC events generated in that bin, and hence included the effects of both the efficiency and angular resolution under the assumption that the shapes of the MC angular distributions closely approximated those of the data. Approximately $`16\%`$ of the MC events which passed the selection were reconstructed outside of the $`\mathrm{cos}\theta _\mathrm{W}`$ bin in which they were generated, where the exact fraction depended on the centre-of-mass energy. In studies using the full unfolding procedures described in , the bin-to-bin migration led to correlations as high as $`40\%`$ between the statistical errors in neighbouring $`\mathrm{cos}\theta _\mathrm{W}`$ bins. As the SDM estimators of section 4.1 are statistically uncorrelated, special care should be exercised if using the results of this analysis in fitting procedures.

The numbers of angular bins used to parameterise the detector correction for leptonically and hadronically decaying $`\mathrm{W}`$ bosons and for diagonal and off-diagonal elements of the SDM are summarised in table 2. These were chosen to make best use of the MC statistics whilst reducing possible bias effects. The corrections for positively and negatively charged $`\mathrm{W}`$ bosons were combined by making use of the approximate $`\mathrm{CP}`$ invariance of both the SM MC and the response of the OPAL detector .

### 4.3 Bias correction

The method employed to compensate for detector effects, described in section 4.2, tended to bias the final result towards the Standard Model prediction. In order to correct for this effect in the $`\mathrm{W}`$ polarisation measurement, a bias correction was applied to each diagonal element of the SDM and to the $`\mathrm{cos}\theta _\mathrm{W}`$ distribution. For each $`\mathrm{cos}\theta _\mathrm{W}`$ bin, the biases in the measured values of $`\rho _{00}`$, $`\rho _{}`$ and in the number of reconstructed events, $`N`$, were calculated from re-weighted MC samples using a grid of 40 equally spaced values of $`\rho _{00}`$ and 40 equally spaced values of $`\rho _{}`$ distributed between 0 and 1. The bias correction, $`\overline{b}`$, was taken to be the average bias as shown in equation (24), where the sum is over the points on the grid. The vector $`\stackrel{}{\rho _i}`$ represents the values of $`\rho _{00}`$ and $`\rho _{}`$ for the $`i`$’th re-weighted MC sample. The vector $`\stackrel{}{r}`$ represents the values measured from the data sample with error matrix $`R`$. The bias in the variable of interest ($`\rho _{00}`$, $`\rho _{}`$ or $`N`$) is denoted by $`b_i`$. The bias correction for $`\rho _{++}`$ was calculated using the bias corrections for $`\rho _{00}`$ and $`\rho _{}`$ and the normalisation constraint $`\rho _{++}+\rho _{}+\rho _{00}=1`$.

$`\overline{b}`$ $`=`$ $`{\displaystyle \underset{i}{}}p\left(\stackrel{}{\rho _i}|\stackrel{}{r}\right).b_i`$ (24)
$`=`$ $`{\displaystyle \underset{i}{}}{\displaystyle \frac{p\left(\stackrel{}{r}|\stackrel{}{\rho _i}\right).p\left(\stackrel{}{\rho _i}\right)}{p\left(\stackrel{}{r}\right)}}.b_i`$
$``$ $`{\displaystyle \underset{i}{}}\mathrm{exp}\left[{\displaystyle \frac{1}{2}}\left(\stackrel{}{r}\stackrel{}{\rho _i}\right)R^1\left(\stackrel{}{r}\stackrel{}{\rho _i}\right)\right].b_i`$
Equation (24) was derived from Bayes’ theorem assuming a uniform prior probability distribution for $`\stackrel{}{\rho _i}`$. The values of $`\overline{b}`$ for elements of the SDM typically had a magnitude less than 0.1. The uncertainty on each bias correction was estimated by the standard deviation of the biases, $`b_i`$. These error estimates were typically smaller than 0.2, and are included in the statistical errors of the results in section 6.

As the bias varied significantly over the range of measured values spanned by the statistical errors on the data, the uncertainty on the correction was often larger than the correction itself. The shifts in the fraction of longitudinally polarised $`\mathrm{W}`$ bosons due to the introduction of the bias corrections are shown in table 3 where the uncertainty in each shift has been evaluated by varying the bias corrections within their errors. In each case, the shift due to the bias corrections is smaller than the statistical error on the measurement (see table 5). Tests with MC samples were used to show that this bias correction procedure results in unbiased estimators which give Gaussian pull distributions.

The computer processing time required to extend the bias correction to the off-diagonal elements of the SDM was prohibitive and so the simpler method described in section 5 was used as an adequate alternative.

## 5 Systematic errors

There are uncertainties in the shape of the MC angular distributions due to the measurement errors on the parameters in the SM (such as the mass of the $`\mathrm{W}`$ boson), to the incomplete description of non-perturbative physics effects in MC generators and to the simplifying assumptions made in modelling the detector response. This leads to uncertainties in the detector corrections applied to the data and gives systematic errors on the final results. For each source of systematic uncertainty, the full analysis of the data was repeated using a range of different MC samples (or a single MC sample re-weighted appropriately) to form the detector correction. The full difference between the results obtained using each of the detector corrections in turn was assigned as the error. The total systematic error on each measured quantity was calculated by summing the errors associated with each source of uncertainty in quadrature. The error sources are listed below and their contributions to the total systematic error for the luminosity-weighted average fraction of longitudinally polarised $`\mathrm{W}`$ bosons are shown in table 4.

1. The effects of the uncertainties in the modelling of each of the different background MC samples were evaluated by varying the contribution from the two-photon samples by a factor of two and the contribution from the four-fermion background samples by a factor of 1.2. These factors were obtained using the method described in . Samples of $`\mathrm{Z}^0/\gamma \mathrm{q}\overline{\mathrm{q}}`$ events hadronised by JETSET were also compared to samples hadronised by HERWIG.
2. Unlike the MC generators used in the previous SDM analyses published by the OPAL collaboration, the KandY MC generator includes a full treatment of $`𝒪(\alpha )`$ electroweak loop corrections for the $`\text{CC}03`$ diagrams (using a double-pole approximation). The effect of the missing higher order corrections was estimated by re-weighting the MC samples to remove $`𝒪(\alpha )`$ next-to-leading electroweak corrections and the screened Coulomb correction.
3. The error due to uncertainty in the modelling of the jet fragmentation was estimated by comparing the results obtained using $`\mathrm{WW}`$ MC samples hadronised via JETSET, HERWIG and ARIADNE. MC samples were generated at 189 GeV, 200 GeV and 206 GeV, and used to interpolate the systematic errors at all eight nominal centre-of-mass energies.
4. The $`\mathrm{W}`$ mass obtained from Tevatron and UA2 data is $`80.454\pm 0.060\text{GeV/c}\text{2}`$ . The systematic error due to the difference between this mass and the $`\mathrm{W}`$ mass used in generating the KandY MC samples ($`80.33\text{GeV/c}\text{2}`$) was estimated by re-weighting the KandY samples using the EXCALIBUR MC generator. The LEP measurements of the $`\mathrm{W}`$ mass were not used to evaluate the error, as they implicitly assume that the $`\mathrm{W}`$ pairs are produced via the Standard Model mechanism.
5. The KandY MC generator includes an $`𝒪(\alpha ^3)`$ treatment of initial state radiation (ISR). The effect of missing higher order diagrams was estimated by re-weighting the MC samples to use an $`𝒪(\alpha )`$ ISR treatment.
6. The modelling of the OPAL detector’s response to hadrons and leptons was compared to that seen in the data using events collected at the $`\mathrm{Z}^0`$ peak. The angles and energies of the jets and charged leptons in the reconstructed MC were smeared to give better agreement with the $`\mathrm{Z}^0`$ data. The error associated with the uncertainty on the smearing was evaluated by varying the smearing within its statistical error. A fuller account of this procedure can be found in .
7. Some areas of the $`\mathrm{W}`$ boson production and decay phase space were sparsely populated by MC and data events. The effect of the limited MC statistics was evaluated by smearing the efficiency and purity corrections by their statistical errors.
8. Biases in the off-diagonal elements of the SDM due to the form of the detector correction were not explicitly removed. Instead the KandY MC samples used to calculate the detector correction were re-weighted to simulate anomalous values of the $`\mathrm{CP}`$-violating TGC parameters which alter the shape of the $`\varphi _f^{}`$ and $`\varphi _{\overline{f}}^{}`$ angular distributions. The TGC parameters were varied by one standard deviation of their measured values from the OPAL 189 GeV analysis . The bias associated with the finite width of the angular bins into which the detector correction was divided was also taken into account.

## 6 Results

### 6.1 $`𝐖`$ polarisation

Table 5 shows the fraction of longitudinally polarised $`\mathrm{W}`$ bosons measured from the data samples at each nominal centre-of-mass energy. The values have been corrected for the detector effects described in section 4.2 and the bias described in section 4.3. The values obtained at $`183`$ GeV and $`189`$ GeV differ slightly from those previously published by OPAL  due to the use of improved MC generators (see section 5), to the inclusion of the bias correction and to minor changes to the event reconstruction procedure. For comparison with the data, table 5 also gives the fraction of longitudinally polarised $`\mathrm{W}`$ bosons predicted by the KandY MC samples.

The measured fractions obtained from the leptonic and hadronic decays were combined using the Best Linear Unbiased Estimator (BLUE) method  in which each source of systematic error was assumed to be uncorrelated with all other sources of systematic error and either $`100\%`$ or $`0\%`$ correlated between the two decay modes (see table 4 for details). The correlations between the statistical errors for the two decay modes were measured from the data at each centre-of-mass energy and found to have a magnitude of less than $`10\%`$. The systematic and statistical errors were assumed to be uncorrelated with each other.

Following the combination of the decay modes, the results from the eight centre-of-mass energies were themselves combined to make a luminosity-weighted average in which the correlations between the systematic errors were again approximated as being either $`100\%`$ or $`0\%`$. The average longitudinal polarisation was found to be $`(23.9\pm 2.1\pm 1.1)\%`$, which is in good agreement with the KandY  MC prediction of $`(23.9\pm 0.1)\%`$.

The luminosity-weighted averages of $`\rho _{++}`$, $`\rho _{}`$ and $`\rho _{00}`$ are shown in figure 1. The polarised differential cross-sections are shown in figure 2. The numerical values associated with the figures can be found in .

### 6.2 $`\mathrm{𝐂𝐏}`$-violating effects

The luminosity-weighted averages of the $`\mathrm{CP}`$-odd and $`\mathrm{CP}\widehat{\mathrm{T}}`$-odd observables derived from the $`\mathrm{W}^{}`$ and $`\mathrm{W}^+`$ SDM elements in section 2.4 are shown in figure 3 as functions of $`\mathrm{cos}\theta _\mathrm{W}`$. The results are summarised in table 6. Each source of systematic error in the off-diagonal elements of the SDM was assumed to be 100% correlated between the $`\mathrm{W}^{}`$ and $`\mathrm{W}^+`$ results.

Any significant deviations from zero in the first row of table 6 would constitute an unambiguous signature of $`\mathrm{CP}`$ violation. Any significant deviations from zero in the second row of the table would show the presence of loop effects. Here, all results are consistent with the SM tree-level prediction of zero within the quoted errors.

## 7 Conclusion

We have presented a spin density matrix analysis of $`\mathrm{W}`$ bosons at LEP. The diagonal elements of the SDM, the differential polarised cross-sections and the fractions of longitudinal polarisation all show good agreement with the SM prediction for each of the analysed data samples and for their luminosity-weighted average. Our result is also consistent with the fraction of longitudinal polarisation recently measured by the L3 collaboration at LEP using pairs of $`\mathrm{W}`$ bosons decaying to the $`\mathrm{q}\overline{\mathrm{q}}^{}\mathrm{e}\nu `$ and $`\mathrm{q}\overline{\mathrm{q}}^{}\mu \nu `$ final states .

No evidence was found for $`\mathrm{CP}`$ violation in $`\mathrm{WW}`$ production although the statistical precision of the analysis was not high enough to measure loop-level effects. The absence of $`\mathrm{CP}`$-violating effects in this model-independent study places loose limits on the possible values of the $`\mathrm{CP}`$-violating TGC parameters ($`\stackrel{~}{\kappa }_V`$, $`\stackrel{~}{\lambda }_V`$, $`g_Z^4`$, which are constrained to be of the order $`\mathrm{\Delta }_{\tau \tau ^{}}^{\mathrm{CP}}`$/$`\sigma `$ . The $`\mathrm{CP}`$-odd observable $`\mathrm{\Delta }_+^{\mathrm{CP}}`$ showed the largest deviation from zero with a luminosity-weighted average value of $`0.33\pm 0.17\pm 0.06`$ picobarns. Using this result we find that the $`\mathrm{CP}`$-violating TGC parameters are expected to be less than or of the order $`𝒪(10^1)`$ in the centre-of-mass energy range covered by this analysis.

## Acknowledgements:

We particularly wish to thank the SL Division for the efficient operation of the LEP accelerator at all energies and for their close cooperation with our experimental group. In addition to the support staff at our own institutions we are pleased to acknowledge the
Department of Energy, USA,
National Science Foundation, USA,
Particle Physics and Astronomy Research Council, UK,
Natural Sciences and Engineering Research Council, Canada,
Israel Science Foundation, administered by the Israel Academy of Science and Humanities,
Benoziyo Center for High Energy Physics,
Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT) and a grant under the MEXT International Science Research Program,
Japanese Society for the Promotion of Science (JSPS),
German Israeli Bi-national Science Foundation (GIF),
Bundesministerium für Bildung und Forschung, Germany,
National Research Council of Canada,
Hungarian Foundation for Scientific Research, OTKA T-038240, and T-042864,
The NWO/NATO Fund for Scientific Research, the Netherlands.


format: text

text:
# 1 Introduction

## 1 Introduction

Cyclic combustion variability, found in 19th century by Clerk (1886) in all spark ignition (si) engines, has attracted great interest of researchers during last years (Heywood 1988, Hu 1996, Daw et al. 1996, 1998, 2000, Wendeker et al. 2003, 2004). Its elimination would give 10% increase in the power output of the engine (Heywood 1988). The key source of their existence may be associated with either stochastic disturbances (Roberts et al. 1997, Wendeker et al. 1999) or nonlinear dynamics (Daw et al 1996, 1998) of the combustion process. Daw et al. (1996, 1998) and more recently Wendeker et al. (2003, 2004) have done the nonlinear analysis of the experimental data of such a process. Changing an advance spark angle they observed the considerable increase of the noise level (Wendeker et al. 2003) claiming that it is due to chaotic dynamics of the process. On the other hand the main sources of cyclic variability were classified by Heywood (1988) as the aerodynamics in the cylinder during combustion, the amount of fuel, air and recycled exhaust gases supplied to the cylinder and a mixture composition near the spark plug. In this paper we will model the variation of fuel ignition amount as the most common source of instability in indirect injection.

The present paper is organized as follows. After the introduction in the present section we define the model by a set of difference equations in the next section (Sec. 2). This model, in deterministic and stochastic forms, will be applied in Sec. 3, where we analyze the oscillations of burned mass. Finally we derive conclusions and remarks in Sec. 4.

## 2 Two fluid model of fuel-air mixture combustion

Starting from fuel-air mixture we define the time evolution of the corresponding amounts. Namely, we will follow the time histories of the masses of fuel $`m_f`$, and air $`m_a`$.

Firstly, we assume the initial value of $`m_a(i)`$, $`m_f(i)`$ automatically their ratio $`r(i)`$:

$$r(i)=\frac{m_a(i)}{m_f(i)}$$
(1)
for $`i=0`$.

Secondly, depending on parameter $`r`$ with reference to a stoichiometric constant $`s`$ we have two possible cases: fuel and air deficit, respectively. For a deterministic model, the first case lead to

$$r(i)>1/s$$
(2)
we calculate next masses using following difference equations:

$`m_f(i+1)`$ $`=`$ $`(1\alpha )\left(m_f(i){\displaystyle \frac{1}{s}}m_a(i)\right)+\delta m_f`$
$`m_a(i+1)`$ $`=`$ $`\delta m_f,`$ (3)
where $`\alpha `$ is the exhaust ratio of the engine, $`\delta m_f`$ and $`\delta m_a`$ denotes fresh fuel and air amounts added in each combustion cycle $`i`$. In the opposite (to Eq. 2.2) case

$$r(i)<1/s$$
(4)
we use the different formula

$`m_f(i+1)`$ $`=`$ $`\delta m_f`$
$`m_a(i+1)`$ $`=`$ $`(1\alpha )\left(m_a(i)sm_f(i)\right)+\delta m_a`$ (5)
Note that variables $`m_a`$ and $`m_f`$ are the minimal set of our interest. From the above equations one can easily calculate other interesting quantities as the combusted masses of fuel $`\mathrm{\Delta }m_f(i)`$ and air $`\mathrm{\Delta }m_a(i)`$ and air-fuel equivalence ratio before each combustion event $`i`$:

$$\lambda s\frac{m_a(i)+(1\alpha )\mathrm{\Delta }m_a(i1)}{m_f(i)+(1\alpha )\mathrm{\Delta }m_f(i1)}$$
(6)
Basing on experimental results we use the additional necessary condition (Kowalewicz 1984) of combustion process

$$0.6<\lambda <1.3.$$
(7)
For better clarity our notations of system parameters: constants and variables are summarized in Tab. 1.

Basing on the relations (Eqs. 2.1-2.7) we plotted the combustion curve for the assumed constant fresh air feed $`\delta m_a=200`$ mg.

Finally, in the case of stochastic injection, instead of constant $`\delta m_f(i)`$ (Eqs. 2.3 and 2.5) (for each cycle $`i`$) we introduce its mean value $`\delta m_{fo}=\mathrm{const}.`$, while $`\delta m_f`$ in the following way:

$$\delta m_f(i)=\delta m_{fo}+\sigma _{mf}N(0,1,i),$$
(8)
where $`N(0,1,i)`$ represents random number generator giving a sequence $`i`$ of numbers with a unit-standard deviation of normal (Gaussian) distribution and the nodal mean. The scaling factor $`\sigma _{mf}`$ corresponds to the mean standard deviation of the fuel injection amount. The cyclic variation of $`\delta m_f(i)`$ can be associated with such phenomena as fuel vaporization and fuel-injector variations.

## 3 Oscillations of burned fuel mass

Here we describe the results of simulations. Using Eqs. 2.1-2.8 we have performed recursive calculations for deterministic and stochastic conditions and obtained time histories of various system parameters: $`m_f`$, $`m_a`$, $`\mathrm{\Delta }m_f`$, $`\mathrm{\Delta }m_a`$ and $`\lambda `$. The results for $`\lambda `$ are shown in Fig. 2. The upper panel (Fig. 2a), corresponding to deterministic combustion for three different values of fuel injection parameter $`\delta m_f`$, shows $`\lambda `$ as straight lines versus cycle $`i`$, while the lower (Fig. 2b) one reflects the variations of $`\lambda `$ in stochastic conditions. The order of curves appearing in the Fig. 2b is the same as in Fig. 2a stating from the smallest value of considered fuel injection amounts from the top. In stochastic simulations we used input of random fuel injection with standard deviation equal to 10% of its mean value $`\sigma _{mf}=0.1\delta m_{fo}`$. The obtained results clearly indicate that the fluctuations of $`\lambda `$ are growing with larger $`\lambda `$. This can be also found by analytical evaluation of Eq. 2.6. It is not difficult to check that

$$\sigma _\lambda \lambda ^2\sigma _{mf}.$$
(9)
The results for burned fuel mass $`\mathrm{\Delta }m_f`$ are presented in Fig. 3. Starting from deterministic conditions ($`\delta m_f=\delta m_{fo}=\mathrm{const}.`$) we obtain the constant fraction of the burned fuel mass $`\mathrm{\Delta }m_f`$ represented by the three straight lines in Fig. 3a lying very close to each other. In Fig 3 b-c we show the same, $`\mathrm{\Delta }m_f`$, for the considered case of assumed fuel injection ($`\delta m_{fo}=13.50`$ mg - Fig. 3b, $`\delta m_{fo}=14.63`$ mg - Fig. 3c, $`\delta m_{fo}=21.00`$ mg - Fig. 3d) and stochastic conditions. Due to different magnitudes parameter $`\lambda `$ fluctuations, and dependence of combustion curve Fig. 1 it is not surprise that the fluctuations of $`\mathrm{\Delta }m_f`$ have different character in all these cases. For lean combustion, which is a stable process in deterministic case, the fuel injection fluctuations introduce considerable instabilities to the combustion process leading to the suppression of combustion because in some cycles (Fig. 3b) where $`\lambda `$ is larger that $`1.3`$. Then Equation 2.7 is not satisfied. In the next case (Fig. 3c) the effect of stochasticity is much smaller. Here we have optimal air-fuel mixture. First of all one should note that fluctuations of $`\lambda `$ are smaller than in previous case (Fig. 2b). Moreover $`\lambda `$ oscillate around the region ($`\lambda 1`$) in combustion curve (Fig. 1) which does not have big changes comparing to previous case. Finally, Fig. 3d shows the sequence of $`\mathrm{\Delta }m_f`$ for the large $`\delta m_{fo}`$ (rich fuel-air mixture). The fluctuations of $`\lambda `$ are the smallest of all three ones but $`\lambda 0.7`$ causes suppressions of combustions in some cycles similarly to the case shown in Fig. 3b.

## 4 Conclusions

In this paper we examined the origin of combusted mass fluctuations. In case of stochastic conditions we have shown that depending on the quality of fuel-air mixture the final effect is different. The worse situation is for lean combustion. The consequences of it can be observed for idle speed regime of engine work. Unstable engine work, interrupted by the cycles without combustion lead to a large increase of fuel use.

Although the presented two component model is very simple it can reflect the underlying nature of engine working conditions. In spite of fact that the model is characterized by the nonlinear transform (Eqs. 2.3, 2.5 and 2.7) similar to logistic one, we have not found any chaotic region. Possibly that such solutions can be found for non realistic model parameters like $`\lambda `$ and $`\alpha `$. The other strong limitation was concerned with the sharp edges of combustion curve ($`\mathrm{\Delta }m_f`$ versus $`\lambda `$ Fig.1) modelled by a Heaviside step $`\mathrm{\Theta }(x)`$ function Eq. 2.7. We used such an approximation as a simplest one but modeling with the exponential growth $`\mathrm{exp}(1/x)`$ is more realistic and possible. Similar assumptions of the exponential dependence led to chaotic behaviour in papers (Daw et al. 1996, 1998, Wendeker 2003). From a physical point of view mixture gasoline-air is not uniform before ignition and that can cause nonuniform combustion smearing the edges of the combustion curve Fig. 1. Calculations considering this effect are in progress and the results will be reported in a separate future publication.

## References

Clerk D., 1886, The gas engine, Longmans, Green & Co., London.
Daw, C.S., Finney, C.E.A., Green Jr.,J.B., Kennel, M.B., Thomas J.F. and Connolly F.T., 1996, A simple model for cyclic variations in a spark-ignition engine, SAE Technical Paper No. 962086.
Daw, C.S., Kennel, M.B., Finney C.E.A., Connolly F.T., 1998 Observing and modelling dynamics in an internal combustion engine, Phys. Rev. E, 57, 2811–2819.
Daw C.S., Finney C.E.A. and Kennel M.B., 2000, Symbolic approach for measuring temporal ”irreversibility”, Phys. Rev. E, 62, 1912–1921.
Heywood JB., 1988, Internal combustion engine fundamentals, McGraw-Hill, New York.
Hu Z., 1996, Nonliner instabilities of combustion processes and cycle-to-cycle variations in spark-ignition engines, SAE Technical Paper No. 961197.
Kowalewicz A., 1984, Combustion Systems of High-Speed Piston I.C. Engines, Studies in Mechanical Science 3, Elsevier, Amsterdam.
Roberts J.B., Peyton-Jones J.C. and Landsborough K.J., 1997, Cylinder pressure variations as a stochastic process, SAE Technical Paper No. 970059.
Wendeker M., Niewczas A. and Hawryluk B., 1999, A stochastic model of the fuel injection of the si engine, SAE Technical Paper No. 00P-172.
Wendeker, M., Czarnigowski, J., Litak, G. and Szabelski, K., 2003, Chaotic combustion in spark ignition engines, Chaos, Solitons & Fractals 18, 805–808.
Wendeker, M., Litak, G., Czarnigowski, J., and Szabelski, K., 2004, Nonperiodic oscillations of pressure in a spark ignition engine, Int. J. Bifurcation and Chaos 14, in press.


text:
# QUANTUM PROCESSES AND THE FOUNDATION OF RELATIONAL THEORIES OF SPACE AND TIME

## 1 Introduction

The theory about the structure of space and time has been discussed from very long time not only among philosophers but also among physicists. It is very well known the correspondence between Newton’s disciple S. Clark and Leibniz about the absolute or relational character of space and time . The laws of mechanics and electromagnetism were written with the hypothesis of an absolute space and time but relational theories were unable to construct a consistent model of physical world and were abandoned. With the invention of the special theory of relativity the old arguments of relational theories were renewed but only in the phenomenological level. Einstein himself recognized the atractive ideas of Leibniz as a pioneering work in the theory of relativity .

In this century the controversy among the physicists who defend the absolute or relational theory of space and time has increased in great amount from different reasons . The experimental and theoretical development of general relativity and cosmological models have forced to review the concepts of space and time. The revision of the foundations of quantum mechanics has moved some physicists to reduce the structure of space and time to some properties of quantum processes . Finally, the study of fundamental axioms of geometry (in the mathematical as well in the physical sense) has introduced new light into the discussion about the primitive or derived character of space and time.

## 2 Some modern theories about the relational character of space and time

We don’t want to go again in the arguments given by the two positions. Instead we will expand some recent relational theories of space and time to prove that the basic assumption common to all of them is that there exists some fundamental objects out of them the structure of space and time is constructed. We will identify those objects as events, processes, yes-no experiments, monads (following Leibniz’s ideas) and so on. Therefore the conceps of space and time are for these authors derived concepts in the logical as well in the ontological level.

R. Penrose . His model starts with objects and the interrelations between objects. An object is thus “located” either directionally or positionally in terms of its relations with other objects. “One does not really need a space to begin with. The notion of space comes out as a convenience at the end”. The physical objects consist of some units with definite spin acting among themselves giving rise to a N-unit with a total spin representing a direction. The interaction of two N-units es interpreted as the angle between the two directions.

V. Kaplunovsky, M. Weinstein . They consider the notion of space-time continuum as an illusion of low energy dynamics. Quantum systems are defined without the notion of space. The $`x_m`$ variables have to be replaced by the labels for quantum degrees of freedom. Bose and Fermi fields satisfy the canonical commutation relation, where the quantum degree of freedom play the role of site variable.

$$[\mathrm{\Pi }\left(\mathrm{}\right),\varphi \left(m\right)]=i\delta _\mathrm{}m,\{\mathrm{\Psi }_\alpha ^+\left(\mathrm{}\right),\mathrm{\Psi }_\beta \left(m\right)\}=\delta _{\alpha \rho }\delta _\mathrm{}m$$

The hamiltonian incorporates link fields $`X_{(\mathrm{}m)}`$ and $`P_{(\mathrm{}m)}`$ to boson and fermion fields, satisfying

$$\left[P_{(\mathrm{}m)}^{\alpha \beta }X_{(\mathrm{}^{}m^{})}^{\alpha ^{}\beta ^{}}\right]=i\delta _{\mathrm{}\mathrm{}^{}}\delta _{mm^{}}\delta _{\alpha \alpha ^{}}\delta _{\beta \beta ^{}}$$

The hamiltonian is constructed out of such fields.

$$H=\underset{p,q}{}\left[iX_{(p^{}p)}\mathrm{\Psi }^+(p^{},q)\sigma _x\mathrm{\Psi }(p,q)iX_{(q^{}q)}\mathrm{\Psi }^+(p,q^{})\sigma _y\mathrm{\Psi }(p,q)\right]$$

All the fields are labelled by integer indexes, that is, they are connected among themselves as a finite network, with the structure of 1-simplex, (where each field is acting with all the other fields) and the different 1-simplices are interacting with other 1-simplices giving rise to N-simplex of more complicated structure. This is called a generalized SLAC lattice, which underlies the continuum space-time.

M. Garcia Sucre . This author, after classifying the relational theories of space and time, proposes a set-theoretical model of space and time in which the primitive concepts are preparticles as the most basic components of a physical system. Using the membership relation of set theory he construct the elementary particles as subsets of the power set of preparticles. Inclusion relations among preparticles and interaction among them gives rise to the temporal and spatial structure of the world out of which reference frames and motions are described.

M. Bunge  proposes a relational theory of physical space. The world is constituded by things such as elementary particles and fields and physical systems are composed out of these things. The concept of space is a derived one, therefore these things are not located in the space. These things are acting among themselves, the result of these interactions are called processes or events. Space is nothing more that the collections of these individual things and their relations.

M. Friedman  starts from the set of concrete physical events $``$, or, the set of space-time points that are actually occupied by material objects or processes. There is a relationalist’s ontology by which the (3+1)-dimensional continuum is nothing more than a construction out of the set $``$ of physical events.

Mundy  offers a relational theory of Minkowski space-time. Suppose that there are a finite number of point particles and the mutual spatial relations among the particles obey the axioms of euclidean geometry. Any talk about space is to be analyzed according to the representations of the interparticle relations. Of course these theories must recover the field-theoretical models out of the individual events that are finite in number. A real challenge for the relational theories.

J.A. Wheeler  has introduced the concept of pregeometry to understand the laws of euclidean and non-euclidean geometry. The objects in the pregeometry are logical in character. Space and time are not physical entities but conceptions created by man, to keep track of the order of things. Time and space must be derived in the classical limit from the universe of our discrete elements (or bits) of information.

Ponzano and Regge  have develope Wheeler’s ideas in some model of curved space time using spin-network, the elementary structure of which are the $`3j`$-simbols for 3 particles of spin 1/2 acting among themselves. The structure of a curve 2-dimensional surface is described by the closed interaction of half-integral spin particles whose diagramatic representation is given by a closed finely triangulated 2-surface with $`2n`$ triangles and $`3n`$ edges. The fineness of the diagram, determined by $`n`$, can be used to derive a correspondence law between the basic pregeometry and the continuous limit of physical geometry. The Ponzano-Regge model has been developped by modern authors in the study of Quantum Gravity.

## 3 An axiomatic formulation of a euclidean lattice

In the last section we have reviewed some modern theories in which the concepts of space and time are derived from the relations among fundamental objects (building blocks). The underlying structure should be compared with the properties of the physical space and time. We want to develope now some pregeometry in which the axioms are given by mutual relations of these building blocks.

Given some reticular network of fundamental objects we can postulate from purely logical properties (in the sense of Wheeler’s pregeometry) a N-dimensional cubic lattice. The difference between Hilbert’s axiomatic formulation and our approach is the following: Hilbert  presuposes the concepts of points, lines and surfaces, and the axioms are constructed with these objects. In our approach the points, lines and surfaces are derived from the relational character of the lattice, but the logical consecuences of the lattice are equivalent to the set of axioms in Hilbert’s formulation.

For our approach we need only one Axiom for each particular lattice.

Axiom of tesselation: Given an indefinite number of objects, each of them is connected with no less and no more than $`2N`$ different ones, forming a $`N`$-dimensional lattice.

This Axiom is called of tesselation (or saturation) because for each dimension the points are completely connected and don’t admit new connexions.

From this Axiom we can derive the definition of straight line, principal straight lines, orthogonal and paralell straight lines.

A path is the connection between two different points, say, A and B, through points that are pairwise neighbours.

The length of a path is the numbers of points contained in the path, including the first and the last one.

A minimal path is a path with minimal length (in the picture the two paths between A and B are minimal). Between two point there can be different minimal paths.

A principal straight line is a indefinite set of points in the lattice, such that each of them is contiguous to other two, and the minimal path between two arbitrary points of this line is always unique.

Theorem 1: through a point of a 2-dimensional square lattice pass only two different principal straight lines (they are called orthogonal straight lines).

Theorem 2: two principal straight lines that are not orthogonal have all the points either in common or separated (in the last case they are called paralell straight lines)

From these two theorems we can define cartesian (discrete) coordinates and an euclidean space. This structure of 2-dimensional space can be easily generalized to 3-dimensional cubic lattice. With the help of cartesian coordinates we can define a (non principal) straight line passing through two arbitrary points.

It is possible now to deduce from the Axiom of tesselation the properties of the lattice that are given as Axioms in Hilbert’s geometry. For the 2-dimensional lattice we have:

1. There is a unique straight line through any two different points. Any straight line contains at least two points. There are three non-colinear points.
2. Given three points A,B,C of a straight line if B is between A and C, A,B,C are three distinct points, and B is between C and A. Given two points A and C, there exists one point B over the straight line AC such that C is between A and B. Given three points on a straight line there is only one between the other two.
3. Given two points A,B of a straight line, and a point $`\text{A}^{}`$ of the same or different line there exists a point $`\text{B}^{}`$ in the same line as $`\text{A}^{}`$ such that the segment $`\text{A}^{}`$$`\text{B}^{}`$ is congruent with AB. If two segments are congruent with a third one, they are congruent one to another.
4. Given a straight line and a point exterior to it, there exists one and only one straight line that incides in the point and does not cross the first one.

For more complicated lattice we can follow the “skeleton” geometry of Wheeler used to describe the topological properties of curved space-time, that where developped by Regge and recently by many other authors.


text:
# Nanoscale Quantum Solvation of para-H2 around the Linear OCS Molecule inside 4He Droplets

## I INTRODUCTION

Finite size clusters and droplets of helium and para-hydrogen provide unique opportunities to find new superfluid states and to probe these with molecular and atomic impurities. Helium clusters can be formed at temperatures of T=$`0.150.4`$ K, and can be doped with a range of molecular impurities, which are subsequently probed with a variety of spectroscopic techniques.toennies01  Spectroscopic features such as the observation of free molecular rotation in 4He droplets but not in 3He droplets, reduced rotational constants saturating at large droplet values already for small clusters, and energy gaps to phonon wings in electronic spectra have all been quantitatively explained in terms of the superfluid nature of a finite 4He cluster into which a molecule is doped.toennies01

Less progress has been made for the analogous clusters of molecular H2 whose properties are also expected to be dominated by quantum effects, both zero-point delocalization and permutation symmetry, but which are considerably more strongly bound than helium clusters and in which there is therefore appreciable competition between structuring forces and quantum effects. Theoretical work has predicted finite superfluid response at low temperatures for very small hydrogen clusterssindzingre91 , for doped two-dimensional hydrogen filmsgordillo97 , and for hydrogen clusters solvating a small moleculekwon02 . This last system is accessible experimentally via the above-mentioned techniques of doping helium droplets and subsequently probing the embedded impurity species spectroscopically. The linear OCS molecule has provided a very useful probe for these studies and a series of spectroscopic experiments have recently been carried out with OCS wrapped by from $`M=1`$ to $`M=16`$ hydrogen molecules, embedded into cold helium droplets.grebenev00 ; grebenev01 ; grebenev01a

Here we present a series of theoretical studies of hydrogen-solvated OCS embedded inside pure 4He clusters, focusing on several sizes of hydrogen solvation that provide critical insight into the onset of molecular superfluidity for hydrogen. We treat the para-H2 molecules as spherical particles like helium atoms and the OCS molecule as fixed and non-rotating. A sum of pair potentials consisting of H2-H2, H2-He, He-He, H2-OCS, and He-OCS terms is used to represent the interaction potential between the three different particles involved. As discussed in detail in Ref. kwon03, , the OCS-H2 interaction has a very similar topology to the OCS-He potential, but a much deeper global minimum. We employ the path-integral Monte Carlo (PIMC) method which allows us to make a quantitative estimate of the superfluidity of the helium and hydrogen components.ceperley95  The global superfluid fraction can be evaluated by an estimator written in terms of the projected area of the Feynman paths (see Eq. (5) of Ref. kwon03, ).

## II OCS(H2)M COMPLEXES IN 4HeN DROPLETS

We have previously characterized the structure and rotational spectroscopy of the both the $`M=1`$ OCS-H2 complex inside a helium clusterkwon03  and the fully hydrogen-solvated $`M=17`$ OCS(H2)17 clusterkwon02 . The $`M=1`$ complex was seen to be well described by a rigidly attached H2 molecule resulting in an asymmetric top, while the fully solvated $`M=17`$ cluster was seen to possess an anisotropic superfluid response that implies a decoupling of the hydrogen shell to rotations about the OCS molecular axis. The structure of this hydrogen solvation layer for $`M=17`$ consists of multiple annular bands around OCS, while the single hydrogen molecule for $`M=1`$ is located in the global minimum of the OCS-H2 (and OCS-He) potential. Neither the $`M=1`$ nor $`M=17`$ clusters show significant change in their structure on adding helium. The superfluid response for $`M=17`$ was seen to be characterized by permutation exchanges between different annular bands. The structure of the intermediate size clusters is thus critical for understanding the onset of this nanoscale molecular superfluidity of para-hydrogen.

As noted earlier in Ref. patel01, , five hydrogen molecules in a OCS(H2)5 complex inside a cluster of 4He39 can form a complete band of density encircling the linear OCS molecule, removing all helium atoms from the waist location of lowest OCS-He/OCS-H2 potential energy. In order to quantify the angular distribution of these hydrogen molecules, we compute their azimuthal angular pair correlation function. Figure 1 shows that the five hydrogen molecules show a very structured angular pair correlation that is consistent with five approximately equally-spaced particles located in an annular band around the OCS axis. This can be understood as a result of the confinement in the waist region together with the hard-core repulsion between hydrogen molecules. These structural properties of the $`M=5`$ complex differ very little from those computed for the free complex of the same size without surrounding helium.

Figure 2(a) shows the hydrogen and helium density distributions of the OCS(H2)6 complex inside a 4He39 cluster at T=$`0.3125`$ K. All of the six hydrogen molecules are distributed at the global minimum of the OCS-H2 potential and form an annular band, just like the $`M=5`$ case. The corresponding azimuthal angular pair correlation function is shown in Figure 1. It is evident that the six H2 molecules show a more structured angular pair correlation (solid line) than the five H2 molecules in the OCS(H2)5 complex (dashed line). This implies that the azimuthal distribution in the six-hydrogen band is more compact than in the five-hydrogen band. For the $`M=6`$ cluster there is now also a marked dependence of the structure on the presence of helium. Diffusion Monte Carlo calculations have shown that the hydrogen density distribution in the free OCS(H2)6 complex without any surrounding helium shows a five-hydrogen band located at the waist of the OCS, and one additional H2 molecule at the oxygen side next to the band.paesani03  Our PIMC calculations confirm that this zero-temperature structure is also the most stable structure at T=$`0.625`$ K in the absence of helium. Hence we may conclude that the six-hydrogen band is not stable without the presence of additional helium atoms. This is understandable when considering that the hydrogen-hydrogen distance in the six-hydrogen band located at the global minimum of the OCS-H2 potential is shorter than the minimum energy distance ($`3.47`$ Å) between two H2 molecules. We find that the azimuthally symmetric six-hydrogen band is broader in the z-direction than the five-hydrogen band formed in the OCS(H2)5 complex inside the 4He39 droplet. This greater breadth in the axial direction can also be rationalized as a result of the shorter hydrogen-hydrogen distance in the six-hydrogen complex. Since these H2 molecules are confined in a narrow band and effectively constitute a one-dimensional system (see Figure 1), the only possible exchanges among them are the cyclic ones involving all six molecules (five for the $`M=5`$ complex). Finding a temperature regime in which such exchange-coupled paths are realized and characterization of a possible superfluid/supersolid state require more computational work.

Figure 2(b) shows the hydrogen and helium distributions for the $`M=17`$ complex embedded in 4He39. The hydrogen is seen to expel all 4He atoms from the immediate vicinity of the OCS molecule and to thus constitute exactly one solvation layer when the $`M=17`$ complex is inside a helium cluster. This hydrogen solvation layer consists of four annular bands around OCS and changes very little upon addition of helium. We showed in Ref. kwon02,  that this confined system of hydrogen molecules possesses a transition to an anisotropic superfluid state below T$`0.3`$ K. The parallel component $`f_{}^s`$, which represents the superfluid response to rotation around an axis parallel to the OCS molecular axis, sharply increases to unity at T$`=0.15`$ K from $`0.18`$ at T$`0.3`$ K. The perpendicular component $`f_{}^s`$ shows a small increase as the temperature drops below T$`0.3`$ K but remains much weaker than $`f_{}^s`$. Further analysis showed that a sudden increase in $`f_{}^s`$ at the lower temperature is primarily due to the exchange coupling among H2 molecules in different bands.

## III SPECTROSCOPIC IMPLICATIONS

The different properties of the $`M=1`$ and $`M=17`$ clusters result in very different spectroscopic features in helium droplets. The $`M=1`$ cluster behaves as a rigid complex and its spectroscopy can be quantitatively interpreted with the assumption of rigid coupling of the H2 motion to the OCS motion, together with a contribution from rigidly coupled helium non-superfluid density in both the first and second solvation shells.kwon03  In contrast, the $`M=17`$ cluster, which should possess symmetric top symmetry and show a $`Q`$-branch (corresponding to $`\mathrm{\Delta }J=0`$ transitions) in its rotational spectrum if analogously rigidly coupled, actually shows no $`Q`$-branch in its infrared spectrum at T$`=0.15`$ K.grebenev00  This is rationalized in terms of the high parallel superfluid response of the completed hydrogen solvation layer below $`T0.3`$ K, which implies that there can be no angular momentum excitation parallel to the OCS molecular axis in the hydrogen layer, and hence no possibility of a $`Q`$-branch.kwon02

The $`M=5`$ and $`6`$ clusters lie inbetween these two extremes of minimal and complete hydrogen solvation. Prediction of their infrared spectroscopy in helium requires careful analysis of the extent of rigidity and the role of exchange permutations in the hydrogen band. Further work is required to determine whether the linear response quantification of rigidity for a superfluid is appropriate to a single annular density band, and how to evaluate the corresponding quantum response quantifier. We note that the high symmetry of the annular density bands for the $`M=5`$ and 6 complexes of OCS(H2)M seen here can be used to justify a simple molecular argument for absence of the $`Q`$-branch based on the symmetry of an equally-spaced ring of five or six H2 molecules distributed at the waist of the OCS molecule.grebenev02  A more complete analysis of the quantum response will provide critical insight into the onset of nanoscale superfluidity in these molecular hydrogen solvation clusters. Since the presence of H2 molecules can induce a nonsuperfluid density in the second helium solvation shell as well as in the first shell,kwon03  further calculations on bigger sizes of helium clusters are necessary for complete analysis of the local nonsuperfluid helium density and hence for quantitative estimation of the rotational constants of the OCS(H2)M complexes inside helium droplets.

## IV Acknowledgments

This work has been supported by Konkuk University (the 2002 research fund to YK) and by the Chemistry Division of the National Science Foundation (grant CHE-0107541 to KBW).


text:
# Convergent calculations of double ionization of helium: from (𝛾,2e) to (e,3e) processes

## Abstract

The first absolute (e,3e) measurements, by Lahmam-Bennani et al. \[Phys. Rev. A 59, 3548 (1999)\], have been recently approximately reproduced by Berakdar \[Phys. Rev. Lett. 85, 4036 (2000)\] and supported by Jones and Madison \[Phys. Rev. Lett. 91, 07321 (2003)\], but with widely differing conclusions. The former indirectly implied that the Born-CCC-based calculations of Kheifets et al. \[J. Phys. B 32, 5047 (1999) were invalid due to the reliance on the 1st Born approximation. The latter argued that the 1st Born approximation was valid, but the wrong initial state was used. We investigate these claims and find that the original calculations of Kheifets et al. are reproduced whether the 2nd Born approximation is incorporated or if we use a ground state similar to that of Jones and Madison, but appropriately corrected as done by Le Sech and co-workers \[J. Phys. B 23, L739 (1990)\].

When attempting calculations of complex collision processes we have found it important to utilise a formalism where convergence of the results can be tested by substantial variation of as many of the input parameters as possible. The goal is to develop a predictive theory whose outcomes can be relied upon on scientific merit irrespective of agreement with experiment or other theory. The convergent close-coupling (CCC) method Bray and Stelbovics (1992) was developed with this idea in mind. The total wavefunction is expanded utilising a complete Laguerre basis and so greater accuracy is ensured with increasing basis size. In the Coulomb three-body problems, such as e-H scattering, once convergence is reached there is no freedom left to alter the results. Hence, when there is disagreement with experiment as discussed in Ref. Bray and Stelbovics (1992), that may be even explained by others Madsen and Taulbjerg (1995) or improved upon Dewangan (1997), we find that new experiments Yalim et al. (1997); O’Neill et al. (1998) are supportive of the original CCC results. The predictive power of the CCC approach to double photoionization (DPI or $`\gamma `$,2e) was demonstrated more recently when initial disagreement with experiment Kheifets and Bray (1998) was resolved in favor of the CCC calculations Achler et al. (2001).

Whereas in e-H calculations convergence considerations relate primarily to the usage of the Laguerre basis, in ($`\gamma `$,2e) calculations there is additional consideration of convergence with respect to the description of the initial state. In the more complicated Coulomb four-body problem that is electron-impact double ionization of helium (e,3e) there are further considerations of convergence with respect to the Born approximation order used to treat the case of a fast projectile. It is these issues that are of interest to us in the present Letter.

The physics of the He (e,3e) reaction in the very fast projectile mode where the incident electron has an order of magnitude or more energy than the two “slow” ejected electrons is quite similar to the case of ($`\gamma `$,2e). In both cases the initial and final atomic states are three-body problems of the He2+ nucleus interacting with the two slow electrons. The application of the CCC method to (e,3e) process under these kinematical conditions is straightforward and expected to produce results as accurate as those for ($`\gamma `$,2e). However, the first Born CCC calculation of (e,3e) on He at 5.6 keV incident energy Kheifets et al. (1999) was found significantly lower in magnitude (by factors of $`3`$ and $`12`$ for 10 and 4 eV ejected electrons, respectively) as compared with absolute measurements of Lahmam-Bennani et al. (1999). Such a strong disagreement could only be attributed to deviation from the first Born regime since the treatment of the initial and final states was the same in the CCC ($`\gamma `$,2e) and (e,3e) calculations. Some indications of that followed from the work of Berakdar (2000) who reported a good agreement with absolute measurements Lahmam-Bennani et al. (1999) on the basis of a lowest-order implementation of a Faddeev-type approach. These calculations differed significantly for electron or positron impact (by about a factor of 2) thus invalidating the first Born approximation.

This conclusion, however, was challenged by the recent work of Jones and Madison (2003) who managed to get good agreement, both in shape and magnitude, with the experiment of Lahmam-Bennani et al. (1999) and the calculations of Berakdar (2000) while staying entirely within the first Born formalism. As in the first Born calculations presented in Lahmam-Bennani et al. (1999), Jones and Madison (2003) used the asymptotically exact 3C final state, but with a different helium ground state. They argued that Hylleraas-based ground states, as employed earlier Kheifets et al. (1999); Lahmam-Bennani et al. (1999), fail to satisfy the Kato cusp conditions Kato (1957) and are inaccurate when the two electrons are close together. In support of their argument, Jones and Madison (2003) employed the Pluvinage ground state Pluvinage (1950) which treated the interelectron interaction to all orders of perturbation theory and satisfied Kato’s cusp conditions exactly. This combination of the 3C final state and the Pluvinage ground state restored agreement with experiment of Lahmam-Bennani et al. (1999) within the first Born model.

In this Letter, we review our earlier (e,3e) calculations Kheifets et al. (1999) in the light of these new theoretical findings Berakdar (2000); Jones and Madison (2003). Following the implementation of the 2nd Born term Kheifets (2004) we are able to test the contribution of this term for the kinematics considered here. We have also implemented the Pluvinage ground state and its improved version as prescribed by Le Sech and co-workers Moumeni et al. (1990); Siebbeles et al. (1993), who argued that the former lacked the screening of two-particle interactions by the third particle. Finally, we used a much bigger CCC expansion, than that used previously Kheifets et al. (1999), in describing the final state. The new initial and final states are first applied to helium DPI to check the gauge-dependence as a function of energy. Subsequently, we consider the corresponding ($`\gamma `$,2e) and (e,3e) cases with two 10 eV outgoing electrons. Given the relatively low momentum transfer in the (e,3e) experiment we expect it to be close to the optical limit.

The probability of the (e,3e) reaction is given by the fully-differential cross-section (FDCS):

$$\frac{d\sigma }{d\mathrm{\Omega }^{}d\mathrm{\Omega }_1d\mathrm{\Omega }_2dE_2}=(2\pi )^4\frac{k^{}k_1k_2}{k_0}\left|T_{fi}\right|^2,$$
(1)
where indices 0,1 and 2 are asigned to the incident and two ejected electrons, respectively. We treat the projectile as a plane wave and write the double ionization amplitude

$$T_{fi}=\frac{4\pi }{q^2}\frac{1}{(2\pi )^3}<\mathrm{\Psi }_{𝒌_1𝒌_2}\left|e^{i𝒒𝒓_1}+e^{i𝒒𝒓_2}Z\right|\mathrm{\Psi }_0>$$

as the Fourier transform of the Coulomb interaction $`V=|𝒓_0𝒓_1|^1+|𝒓_0𝒓_2|^1Z/𝒓_0`$ between the projectile and the target. Here $`Z=2`$ is the nucleus charge and $`𝒒=𝒌_0𝒌^{}`$ is the momentum transfer. In writing Eqs. (1-Convergent calculations of double ionization of helium: from ($`\gamma `$,2e) to (e,3e) processes) we use a continuum wave normalization $`𝒌|𝒌^{}=\delta (𝒌𝒌^{})`$ which gives the incident flux $`j=k_0/(2\pi )^3`$. By setting $`𝒒0`$ we reach the optical limit. In this limit angular correlations of the two ejected electrons are the same in (e,3e) and ($`\gamma `$,2e) reactions if we align the vector $`𝒒`$ with the polarization axis of light. The magnitudes of the corresponding cross-sections differ by a universal scaling factor.

In contrast to the projectile-target interaction, which is treated here in the first and second orders of the perturbation theory, the interaction of the two ejected electrons is taken into account fully. To obtain the two-electron wave function $`\mathrm{\Psi }_{𝒌_1𝒌_2}(𝒓_1,𝒓_2)`$ we employ the convergent close-coupling (CCC) formalism Kheifets et al. (1999). In brief, the final state wave function is expanded over the channel functions each of which is a product of a true continuum state and a positive energy pseudostate. The latter is obtained by diagonalizing the target Hamiltonian in the Laguerre square integrable basis. The multiple interaction between the two ejected electrons is included by solving the integral Lippmann-Schwinger equation. Following the successful application of the CCC formalism to (e,2e) equal energy-sharing cross sections Bray (2002) we take Laguerre basis exponential fall-off parameters to be the same for all $`l4`$ and basis sizes $`N_l=60l`$. All open plus lowest three closed states were included in the calculations. Previously Kheifets et al. (1999), with smaller computational resources, we were restricted to $`N_l=17l`$ and had to vary the exponential fall-off parameters for each $`l4`$ to avoid inaccuracy associated with interpolation of the complex amplitudes. Some minor variation of the present results from those published previously is due to the very different choices of the Laguerre bases used here.

In our earlier paper Kheifets et al. (1999) we calculated only the first Born amplitude (Convergent calculations of double ionization of helium: from ($`\gamma `$,2e) to (e,3e) processes) using two accurate ground state wave functions: a 15-term multi-configuration Hartree-Fock and a 20-term Hylleraas. These two wave functions produced nearly identical results in the two gauges of the Born operator - length and velocity. In the present investigation we begin with the Pluvinage ground state:

$`\mathrm{\Psi }_0(𝒓_1,𝒓_2)`$ $`=`$ $`8\pi ^1e^{Z(r_1+r_2)}N(k)\mathrm{\Phi }_0(\eta ,kr_{12}),`$
where (2)
$`\mathrm{\Phi }_0(\eta ,kr_{12})`$ $`=`$ $`e_1^{ikr_{12}}F_1(1i\eta ,2,2ikr_{12}).`$
The non-correlated part of the ground state (Convergent calculations of double ionization of helium: from ($`\gamma `$,2e) to (e,3e) processes) is the product of the two hydrogenic orbitals in the field $`Z=2`$. The correlation factor $`\mathrm{\Phi }_0(\eta ,kr_{12})`$ with $`\eta =(2k)^1`$ describes the center-of-mass motion of the electron pair unimpeded by the nucleus.

Le Sech and co-workers Moumeni et al. (1990); Siebbeles et al. (1993) suggested that the original Pluvinage ground state Pluvinage (1950) could be improved by introducing the screening of the inter-electron interaction by the nucleus. This can be implemented by changing the effective strength of the Coulomb interaction to $`\eta =q(2k)^1`$ where $`q<1`$. In addition, the screening of the electron-nucleus interaction by another electron can be accommodated by introducing the shielding factor $`\mathrm{cosh}(\lambda r_1)+\mathrm{cosh}(\lambda r_2)`$ in the non-correlated part of the ground state with $`\lambda <1`$. This shielding effect is well known and can be incorporated into the simplest non-correlated ground state by introducing an effective charge $`Z5/16`$ where $`Z`$ is the charge of the nucleus Bethe and Salpeter (1977).

In Fig. 1 we show the double-to-single photoionization cross-section ratio for He from threshold to intermediate energies where it is highly sensitive to electron correlation in the ground state. We performed calculations with three different ground state wave functions: Pluvinage, Le Sech and Hylleraas. Should the ground and final states be exact, the calculations in the three gauges of the electromagnetic operator, the length, velocity and acceleration, would be identical. Numerical difference between the three gauges is an indicator of the lack of accuracy in the wave functions. As the final state is identical in all three calculations, gauge-dependence indicates the inaccuracy of the ground state. The gauge convergence is worst for the Pluvinage ground state. Only the acceleration gauge, which takes most of its strength at small distances near the nucleus, gives good results. The two other gauges, the length and velocity, which are saturated at large and intermediate distances respectively, are in strong disagreement with each other and the experiment Dörner et al. (1996). The Le Sech ground state brings significant reduction in the gauge variation, particularly at the energy of interest to us here of 20 eV above threshold. The Hylleraas ground state yields excellent agreement between the three gauges and the experiment.

To investigate the ground state effects further, we calculate the angular distribution of the two equal energy photoelectrons $`E_1=E_2=10`$ eV in the form of the triply differential cross-section (TDCS) which is obtained from FDCS (1) in the optical limit $`q0`$. This TDCS is the counterpart of the FDCS reported in the experiments of Lahmam-Bennani et al. (1999). In Fig. 2 we show the TDCS for a fixed angle of one of the photoelectrons whereas the second electron is detected on the full angular range. We choose $`\theta _1=60^{}`$ where the TDCS is largest in magnitude. As in the case of the total DPI cross-section, the Pluvinage ground state gives the worst results, especially in the length form. Gauge invariance and agreement with experiment is much better with the Le Sech and Hylleraas ground states.

Complete failure of the length gauge with the Pluvinage ground state in DPI has severe implications for (e,3e) calculations which are also performed in the length gauge of the Born operator (Convergent calculations of double ionization of helium: from ($`\gamma `$,2e) to (e,3e) processes). Results of the CCC calculations of the (e,3e) FDCS is shown on the top row of panels in Fig. 3. As in Figs. 1 and 2, we show calculations with three ground state wave functions: Pluvinage, Le Sech and Hylleraas. In addition, the calculations were performed utilising the first and second Born approximations Kheifets (2004) and found to be indistinguishable (similar conclusion was reached in Ref. Rasch et al. (2002)). We choose the fixed ejected electron angles at the values where the four-body Green’s function calculations of Berakdar (2000) are available. Results of this calculation along with the 3C-Pluvinage calculation of Jones and Madison (2003) are shown on the bottom panels.

In the top panel, scaling factors of 2.2 and 1.8 have to be applied to the CCC calculations with the Hylleraas and Le Sech ground states, respectively, to match the experiment. The shape of the FDCS calculated with the Pluvinage ground state is very different from the experiment and the other two calculations. A scaling factor of six was applied to this calculation to put it approximately on the same scale as the experiment. On the other hand, in the bottom panel, the two 3C-based calculations of Berakdar (2000) and Jones and Madison (2003) agree between themselves and with the absolute measurements of Lahmam-Bennani et al. (1999) without any additional scaling. However, we must recall that simply changing the charge of the projectile will destroy the good agreement between the two 3C-based calculations.

Thus, we encounter the extraordinary situation where we have confidence in our results even though they disagree with experiment and two other theories, all of which agree with each other. We do not agree with the implicit conclusion of Berakdar (2000) that the first Born approximation is insufficient for the problem at hand. While Jones and Madison (2003) also argue this, they use the Pluvinage ground state which we have shown here not to work for DPI or (e,3e) when combined with the CCC final state. However, when this ground state was improved to yield the Le Sech state, which still satisfies the Kato’s cusp conditions, the results yielded good agreement with the originally used Hylleraas ground state. We do not accept that the 3C final state can work better than the CCC final state for the kinematics considered irrespective of the initial state. Finally, we have checked the absolute relations between the ($`\gamma `$,2e) and (e,3e) calculations and find them consistent. Consequently, we stand by the original approach to the problem Kheifets et al. (1999). Fundamentally, we argue that the physics of the (e,3e) process of the type considered here is closely related to the corresponding ($`\gamma `$,2e) process. We are hopeful that this work will stimulate further experimental and theoretical study of the subject.

###### Acknowledgements.

The authors benefited from useful exchange of ideas with Steve Jones, Don Madison and Claude Dal Cappello. The Australian Partnership for Advanced Computing is acknowledged for providing access to the Compaq AlphaServer SC National Facility.


text:
# Radiative Transfer Modeling of Passive Circumstellar Disks: Application to HR 4796A

## 1. Introduction

Modeling of the spectral energy distribution (SED’s) of circumstellar disks can potentially yield a wealth of information about the system under investigation. Sophisticated disk models have recently been developed by Chiang and Goldreich (1997) and Wolf (1999) for T Tauri disks, and basic modeling of older, optically-thin Vega-like disks was performed by Artymowicz (1989) for $`\beta `$ Pictoris and Augereau et al. (1999) (hereafter, AG 99) for HR 4796A.

We present a radiative transfer model of passive, Vega-like dusty disks that more rigorously treats the optical properties of disk grains and emergent intensity from along the observer’s line of sight than AG 99, allowing for better constraints of grain composition, surface density profiles, and disk mass. HR 4796A was chosen as a test system because of the large number of infrared excess flux measurements in the near infrared to submillimeter regions of the spectrum (summarized in Table 1) and restrictions on disk geometry, providing tighter constraints for disk model input parameters.

## 2. Passive Circumstellar Disk Modeling Theory

The emergent flux from a passive, optically thin circumstellar disk at some wavelength equals the wavelength dependent intensity of light emerging from a point in the disk integrated over the solid angle that the disk comprises:

$$F_\nu =D^2_0^{2\pi }_0^rI_\nu r_msin(i)𝑑r_m𝑑\omega $$
(1)
where D is the star’s distance from the Earth, $`I_\nu `$ is the emergent intensity at a point in the disk with midplane radius $`r_m`$, and $`i`$ is the inclination angle where $`i=90`$ corresponds to a face-on disk. The intensity emergent from each point in the disk is calculated by solving the radiative transfer equation and integrating the intensity contribution from all grains along the line of sight:

$$I_\nu (r)=_0^sB_\nu (T)\kappa (\lambda )\rho (r)𝑑s$$
(2)
where $`\kappa `$ is opacity, and $`\rho `$ is mass density of grains. The grains’ effective temperatures, $`T_g`$, are computed assuming dust grains are in radiative equilibrium:

$$q_{uv}(R_{}/r)^2\sigma T_{}^4=4_0^{\mathrm{}}q_{ir}B_\nu (T_g)𝑑\nu $$
(3)
where $`q_{uv}`$ (early A stars like HR 4796A emit mostly UV photons) and $`q_{ir}`$ are respectively the absorption efficiencies for incident and emitted radiation. Because grain extinction coefficients are wavelength dependent, and, in more rigorous treatments, cannot be expressed as a simple analytic function, one must numerically solve for the grain temperature. Grain temperatures are calculated over a grid of grain sizes and distances. Resolved images of the HR 4796A disk infer a radial density profile sharply peaked at 70 AU of the form $`\rho (r)=\rho _o(r/rc)^\gamma `$ where $`rc`$ = 70AU, $`\gamma `$ is $`\gamma _{in}`$ for $`rrc`$ and $`\gamma _{out}`$ for $`r>rc`$ are the inner and outer radial density power law factors, $`\rho _o`$ is the peak radial density, and $`rm`$ is the distance at which this occurs. Wavelength-dependent opacities are calculated from the Semenov et al. (2002) compositional model for chemically homogeneous, spherical grains whose primary components are pyroxene, olivine, volatile and refractory organics, water ice, trolite, and iron: similar to the Pollack (1994) compositional model. The optical properties of dust particles are computed via Mie theory. The grain size distribution is initially set to the size distribution for interstellar grains as prescribed by Mathis (1977). Minimum size is set at 5 $`\mu `$m for HR 4796A: close to the blowout size limit as inferred by AG 99. These two parameters are then adjusted to yield an optimum SED fit.

## 3. Modeling Results

Results of the disk modeling effort are shown in Figure 1. Optimum fit of the SED was achieved with the following input parameters: $`a_{min}`$ = 2.2 $`\mu `$m, $`\beta `$ = -3.86, $`\gamma _{in}`$ = 10, $`\gamma _{out}`$ = -12, and $`\rho _o=1.0\times 10^{17}`$ g $`\mathrm{cm}^3`$. An additional hot dust component peaked at 9 AU was required to fit the SED. Predicted flux values fall within the margin for error of measured values at nearly all wavelength points. The best fit requires a minimum size smaller than the blowout size limit for the system. Thus, some of the dust grains are not primordial and may be replenished via collisions of larger bodies. This model gives a disk mass of roughly $`2.05M`$: consistent with dynamical calculations of the disk mass (AG 99) and Greaves (2000) calculation of $`M_{disk}0.25M_{}`$ and does so without using scaling factors or ’fitting parameters’. The only true free parameter is the peak radial density. The radial density power laws can be qualitatively inferred from resolved images of the disk. The emergent SED varies so wildly with the grain composition assumptions that only a very small subset of possible compositions (which turn out to be quite similar) will yield empirically accurate model predictions. Finally, the gas/dust ratio, while not known, can be crudely constrained, and from this type of modeling one can produce a grid of models having a range of peak densities and gas/dust ratios. From Greaves (1999), the gas mass must be $`<7M`$ and the age and optical depth of the HR 4796A disk suggest a small gas/dust ratio: this is consistent with our results.

## 4. Future Tasks

The main remaining task is to make the absorption/extinction coefficient treatment self-consistent. While the grain optical properties of the were treated rigorously in the opacity calculations, grain temperatures themselves were calculated using a crude analytical function characterizing the extinction coefficients for the grains. While the derived grain temperatures concur roughly with previous temperatures derived by AG 99, a self-consistent approach would ensure more accurate grain temperatures. Second, a mechanism for confining HR 4796A’s disk material into its narrow, sharply peaked annulus should be sought. Wyatt et al. (1999) suggested that orbital resonances with a jovian mass planet interior to the main disk could be responsible: reminiscent of the Goldreich and Tremaine (1982) discussion of ring confinement by shepherding moons. Finally, similar models could be produced for Vega, a slightly older, early A-type star which seems to be tracking an evolutionary path similar to that of HR 4796A, with results compared to previous modeling attempts for this system.

## References

Artymowicz, P., Burrows, C., & Paresce, F. 1989, ApJ, 337, 494

Augereau, J. C., Lagrange, A. M., et al. 1999, A&A, 348, 557

Chiang, E., & Goldreich, P. 1997, ApJ, 490, 368

Fajardo-Acosta, S. B., Telesco, C. M., & Knacke, R. F. 1998, AJ, 115, 2101

Goldreich, P., & Tremaine, S. 1982, ARA&A, 20, 249

Greaves, J. S., Mannings, V., & Holland, W. 2000, Icarus, 143, 147

Jayawardhana, R., Fisher, S., Hartmann, L., et al. 1998, ApJ, 503, L79

Jura, M., Zuckerman, B., et al. 1993, ApJ, 418, L37

Jura, M., Ghez, A. M., et al. 1995, ApJ, 445, 451

Koerner, D. W., Ressler, M. E., et al. 1998, ApJ, 503, L83

Pollack, J. B., Hollenbach, D., et al. 1994, ApJ, 421, 615

Semenov, D., Henning, Th., & Ilgner, M. 2002, A&A, in preparation

Wolf, S., Henning, Th., & Stecklum, B., 1999, A&A, 349, 839

Wyatt, M., & Dermott, S. F. 1999, ApJ, 527, 918