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# On the effectiveness of effective field theory in peripheral nucleon-nucleon scattering

## I Introduction

Following the suggestion of Weinberg wein  and the pioneering work of Ordoñez, Ray and van Kolck orvk , there has been much interest in using chiral perturbation theory (ChPT) to calculate long-range contributions to the nucleon-nucleon ($`NN`$) force.111For a recent review of effective theories of $`NN`$ scattering, see Ref. BvK02 . These have concentrated on two-pion exchange (TPE) kbw ; kgw ; egm1 ; nij99 ; friar ; brr ; rich ; kais ; em1 ; nij03 ; egm2 , although work has also started on three-pion exchange kais3 ; egm3 . In an effective field theory like this, the residual short-distance interactions are represented by energy- or momentum-dependent contact interactions. These can be expanded in powers of the ratios between momenta or the pion mass and the scale of the physics which is responsible for these short-range interactions, for example the mass of the $`\rho `$ meson. Provided these ratios are small enough, this expansion should converge rapidly.

Nucleon-nucleon scattering in peripheral waves provides the best place to look for clear signals of the long-range TPE force. Various groups have done so kbw ; kgw ; egm1 ; rich ; egm2  but they often find quite large deviations from the “experimental” phase shifts deduced from partial-wave analyses nijnn ; said . This has led some to resort to introducing phenomenological cut-offs egm1 ; egm2  or additional degrees of freedom kgw .

Recently the Nijmegen group has started carrying out PWA’s which include chiral TPE nij99 ; nij03  and they find that this makes significant improvements to their fits. The large differences between their results and available ChPT predictions have led to a claim that the fits cannot yield reliable values for parameters in the TPE potential em2 . However it is hard to make a direct comparison between the Nijmegen analyses and ChPT because they are done with a coordinate-space cut-off of 1.4 fm or larger. This means that short-distance parameters in the fits have to play two roles. As well as parametrising true short-range physics they also have to correct for artefacts introduced by the cut-off. Hence one cannot immediately tell from the Nijmegen parametrisation whether the residual short-range interactions are consistent with an effective field theory.

Distorted wave (DW) methods can be used to extract the effects of a known long-range interaction from two-body scattering, leaving a residual scattering amplitude which can be analysed using the techniques of effective field theory bb . For systems with bound states close to threshold, such as $`NN`$ $`S`$-waves, this is equivalent to a DW version of the effective-range expansion. In peripheral waves, where the scattering is weak, the effective short-range potential is essentially just an expansion of the residual $`K`$-matrix in powers of the energy.

Related approaches can be found in Refs. brr ; pr  where a variable-phase method is used to construct the DW’s and a radial cut-off is imposed at some small radius. Ballot et al. brr  include TPE but do not attempt to extract a residual interaction strength, only examining the sensitivity of their results to the cut-off radius. (See also Ref. rich  for a similar treatment.) Pavon Valderrama and Ruiz Arriola pr  keep only OPE and parametrise the residual interaction via a boundary condition at their cut-off radius. This is constructed to reproduce exactly the effective-range expansion up to fourth order in the momentum.

Peripheral partial waves are of particular interest for testing $`NN`$ potentials from ChPT, since the nucleons do not feel the very strong attraction that causes complications in the $`S`$-waves BvK02 . However phase shifts in a wave with orbital angular momentum $`L`$ typically grow like the $`L`$-th power of the energy. This means that quite small differences between the short-distance behaviour of potentials can lead to phase shifts that look very different at energies $`2m_\pi `$. Conversely, at low energies, small differences between phase shifts can be hard to disentangle. In particular, differences between the available PWA’s in this region can be comparable in size to the TPE effects of interest, but this is not always obvious in simple plots of phase shifts. By applying the DW method to empirical phase shifts, we are able to obtain a residual interaction strength that is much less energy dependent than the phase shifts themselves. This has the advantage of providing a quantitative measure of the strength of the missing physics and of its energy dependence. It also makes much clearer the regions where the PWA results are not reliable.

Here we use the DW method to examine $`NN`$ scattering in the $`{}_{}{}^{1}D_{2}^{}`$, $`{}_{}{}^{1}F_{3}^{}`$ and $`{}_{}{}^{1}G_{4}^{}`$ partial waves using the phase shifts from five available Nijmegen analyses: PWA93, and the Nijmegen I, Nijmegen II, Reid93 and ESC96 potentials nijnn . All of these include the long-range OPE potential but otherwise they parametrise the data quite differently. For example, the PWA imposes an energy-dependent boundary condition at a cut-off radius of 1.4 fm, while the potentials are energy-independent but may be either local or nonlocal. All of them have been fitted with similarly good $`\chi ^2`$ to to the $`NN`$ data available in 1993, and so they can be regarded as alternative PWA’s. Any differences between these analyses should be taken as indications of the size of the systematic errors associated with them. The reason for concentrating initially on the spin-singlet waves is that the OPE potential is less singular than the centrifugal barrier and hence no regularisation is needed to construct the distorted waves. The need for some additional regulator in the triplet waves means that the short-range potential would have to play two roles, correcting for artefacts of the regulator as well as parametrising short-range physics, and so it would be harder to interpret.

The terms in the interaction can be classified according to a chiral expansion in powers of $`Q`$, where $`Q`$ denotes a factor of either a momentum or a pion mass BvK02 . In this counting the leading OPE potential is of order $`Q^0`$. We use the TPE potential given in Refs. kbw ; nij99 . This includes terms up to order $`Q^3`$ kbw . As discussed by Friar friar , this potential should be used in conjunction with an OPE potential that has the usual nonrelativistic form (see Eq. (2) below) multiplied by $`M/E`$ where $`E`$ is the on-shell energy of one nucleon. This factor generates recoil corrections to OPE which start at order $`Q^2`$. Other corrections to OPE which might arise from higher-order $`\pi N`$ vertices can all be absorbed in the on-shell $`\pi N`$ couplings or $`NN`$ contact terms (as discussed in Ref. egm1 ) or in higher-order terms in the expansion of $`M/E`$.

The order-$`Q^2`$ recoil correction to OPE plus TPE terms from Ref. kbw ; nij99  therefore provide the complete long-range potential at orders $`Q^2`$ and $`Q^3`$, with one exception: we use a single $`\pi N`$ coupling constant. At this order there could be isospin breaking in the $`\pi N`$ couplings vkfg , a point to which we shall return later. By using the DW method to extract all iterations of OPE and then subtracting these OPE and TPE terms, we are able to remove all contributions to the scattering up to order $`Q^3`$ in the chiral expansion.

## II Distorted-wave method

The starting point for the approach of Ref. bb  is the $`K`$-matrix which describes scattering between distorted waves of the known long-range potential, in our case OPE. On shell, this matrix $`\stackrel{~}{K}(p)`$ is related to the observed phase shift $`\delta (p)`$ by

$$\stackrel{~}{K}(p)=\frac{4\pi }{Mp}\mathrm{tan}\left(\delta (p)\delta _{\mathrm{OPE}}(p)\right),$$
(1)
where $`p`$ is the on-shell relative momentum in the c.m. frame. Here $`\delta _{OPE}(p)`$ denotes the phase shift for the lowest-order OPE potential. In the spin-singlet $`np`$ channels this potential has the form

$$V_{\mathrm{OPE}}^{(0)}(r)=f_{\pi NN}^2\left[\frac{e^{m_0r}}{r}\pm 2\frac{e^{m_cr}}{r}\right],$$
(2)
where $`m_c`$ denotes the mass of the charged pion, $`m_0`$ that of the neutral pion and the plus (minus) sign corresponds to isospin-singlet (-triplet) waves. We use the same value of the $`\pi N`$ coupling as in the Nijmegen PWA’s nijnn , $`f_{\pi NN}^2=0.075`$. The waves are obtained by solving a Schrödinger equation with this potential. As expained in Ref. friar , relativistic effects can, to the order we are working, be absorbed into terms in the TPE potential and a factor of $`M/E`$ multiplying the OPE potential. With standing-wave boundary conditions appropriate to the $`K`$-matrix, the DW’s have the asymptotic form

$$\psi _{\mathrm{OPE}}(p,r)\underset{r\mathrm{}}{}\frac{\mathrm{sin}(prL\pi /2)+\mathrm{tan}\delta _{\mathrm{OPE}}(p)\mathrm{cos}(prL\pi /2)}{pr}.$$
(3)
Near the origin, they behave like

$$\psi _{\mathrm{OPE}}(r)\frac{(pr)^L}{(2L+1)!!}\text{as}r0.$$
(4)
If the residual scattering is weak, we can represent it using an effective theory based on a trivial fixed point bmr ; bb . The residual $`K`$-matrix $`\stackrel{~}{K}(p)`$ is then equal to the matrix element of an energy-dependent short-range potential, in the DW Born approximation. A simple $`\delta `$-function potential will have no effect since the waves with $`L>0`$ vanish at the origin. We could use an appropriate high derivative of a $`\delta `$-function to represent the short-range interactions but, for numerical implementation, it is more convenient to work with an energy-dependent $`\delta `$-shell potential,

$$V_S(p,r)=\frac{[(2L+1)!!]^2}{4\pi R_0^{2L+2}}\stackrel{~}{V}(p)\delta (rR_0),$$
(5)
Provided $`R_0`$ is chosen to be sufficient small that the asymptotic form (4) is valid, this form is numerically equivalent to a derivative of a $`\delta `$-function. (In practice we take $`R_0=0.1`$ fm.) Here we have divided out a factor of $`R_0^{2L}`$ so that the strength $`\stackrel{~}{V}(p)`$ is independent of $`R_0`$ for small $`R_0`$. We have also divided out the numerical factor of $`[(2L+1)!!]^2`$ which is needed to compensate for the smallness of the high partial waves at small radii, as can be seen in Eq. (4).

The residual scattering when leading-order OPE only is removed starts at order $`Q^2`$ in the chiral expansion. Equating the DW matrix element of the short-range potential to $`\stackrel{~}{K}(p)`$, we find that its strength is given by

$$\stackrel{~}{V}^{(2)}(p)=\frac{R_0^{2L}}{[(2L+1)!!\psi _{\mathrm{OPE}}(p,R_0)]^2}\stackrel{~}{K}(p).$$
(6)
We can also remove the leading effects of order-$`Q^{2,3}`$ OPE and TPE by subtracting from $`\stackrel{~}{K}(p)`$ the matrix elements of these potentials. The correction to OPE obtained by expanding the relativistic factor is

$$V_{\mathrm{OPE}}^{(2)}(r)=\frac{p^2}{2M^2}V_{\mathrm{OPE}}^{(0)}(r).$$
(7)
The forms of the TPE potentials can be found in Refs. kbw ; nij99 . The resulting residual scattering starts at order $`Q^4`$ and can be described by a short-range potential with strength

$$\stackrel{~}{V}^{(4)}(p)=\frac{R_0^{2L}}{[(2L+1)!!\psi _{\mathrm{OPE}}(p,R_0)]^2}\left(\stackrel{~}{K}(p)\psi _{\mathrm{OPE}}(p)|V_{\mathrm{OPE}}^{(2)}+V_{\mathrm{TPE}}^{(2,3)}|\psi _{\mathrm{OPE}}(p)\right).$$
(8)
The TPE potential at order $`Q^3`$ depends on the coefficients of three terms in order-$`Q^2`$ $`\pi N`$ Lagrangian. In the results presented here, we have used the values obtained by the Nijmegen group from their recent analysis of $`NN`$ data nij03 : $`c_1=0.76`$ GeV-1, $`c_3=4.78`$ GeV-1 and $`c_4=3.96`$ GeV-1. We have also checked that other sets of values, for example those used in Refs. kbw ; egm1 ; nij99 ; egm2 , do not qualitatively change our results.

The leading short-distance interaction in a partial wave with orbital angular momentum $`L`$ can be represented by a contact interaction proportional to the $`2L`$-th derivative of a $`\delta `$-function. As mentioned above, we find it numerically more convenient to work with a $`\delta `$-shell interaction proportional to $`R_0^{2(L+1)}\delta (rR_0)`$. In either case the leading interaction is of order $`Q^{2L}`$ in the chiral expansion. In momentum space it has a strength of order $`\mathrm{\Lambda }^{2L+2}k^{2L}`$ where $`\mathrm{\Lambda }`$ is a scale associated with the underlying short-distance physics. One might expect that for a potential of “natural” strength, the scale $`\mathrm{\Lambda }`$ should be of the order of the masses of the exchanged heavy mesons, at least 500 MeV. However, the rather strong $`\pi N`$ coupling introduces another, significantly lower, scale of the order of 300 MeV BvK02 . The current ChPT potentials do not include the $`\mathrm{\Delta }`$, which also corresponds to a scale of about 300 MeV.

The leading OPE potential is of order $`Q^0`$ and so it has the form $`\mathrm{\Lambda }^2f_0(k/m_\pi )`$ where $`k`$ is a generic momentum variable and $`f_0(x)`$ is a dimensionless function of order 1. TPE contributions start at order $`Q^2`$ and have the form $`\mathrm{\Lambda }^4m_\pi ^2f_2(k/m_\pi )`$. If, as in the present work, we include OPE and TPE interactions up to order $`Q^3`$, the omitted order-$`Q^4`$ forces arising from exchange of up to three pions are of the form $`\mathrm{\Lambda }^6m_\pi ^4f_4(k/m_\pi )`$.

The DW approach represents all higher-order effects in terms of short-range interactions. When we extract only the leading OPE potential, the effects of order-$`Q^2`$ TPE contributions in the partial wave $`L`$ are replaced by an interaction with strength

$$\stackrel{~}{V}^{(2)}(L!)^2\mathrm{\Lambda }^4m_\pi ^{(22L)}g_2(p/m_\pi ),$$
(9)
where $`p`$ is the on-shell momentum and $`g(x)`$ is another dimensionless function of order 1. Here $`2L`$ powers of momenta have been extracted from $`f_2(k/m_\pi )`$ to form a projector onto the relevant partial wave. This projector involves $`L`$ derivatives of the initial and final wave functions, which leads to the numerical factor of $`(L!)^2`$.

When we extract OPE and TPE interactions up to order $`Q^3`$, the residual interaction strength has the form

$$\stackrel{~}{V}^{(4)}(L!)^2\mathrm{\Lambda }^6m_\pi ^{42L}k^{2L}g_4(p/m_\pi ).$$
(10)
In the case of a $`D`$-wave, this contains a momentum-independent term $`\mathrm{\Lambda }^6`$, which corresponds to a contact interaction with an unknown coefficient.

By extracting the effects of the leading-order OPE and TPE forces, we expect to remove the dominant energy dependence of the scattering amplitudes up energies $`T_{\mathrm{lab}}200`$ MeV. Beyond that region, three-pion exchange can start to contibute significantly, although calculations suggest that these forces are much smaller than other order-$`Q^4`$ contributions kais3 .

## III Results

The main results of this analysis are shown in Figs. 13. (Note the differences in scale between the two panels of each plot.) There are a couple of general lessons to be drawn from them before examining the individual waves in more detail.

First, it is clear that for energies below about 80 MeV there are substantial differences between the various PWA’s. For the $`{}_{}{}^{1}F_{3}^{}`$ and $`{}_{}{}^{1}G_{4}^{}`$ waves in this region systematic artefacts of the different parametrisations completely dominate the differences between the empirical phase shifts and those from OPE plus TPE. Even in the range 150–250 MeV, the uncertainties are so large as to preclude much more than a rough estimate of the magnitude of the residual potential. Only in the $`{}_{}{}^{1}D_{2}^{}`$ wave does one find consistent results over a wide range of energies, from about 50 MeV upwards. One point to note about the $`{}_{}{}^{1}D_{2}^{}`$ and $`{}_{}{}^{1}G_{4}^{}`$ waves is that we find no correlation among the deviations of the different PWA’s from their common trend. This suggests that there is no systematic bias to the fits.

Second, it is important to use the “correct” $`\pi N`$ coupling, namely the one assumed in the PWA, and to include the $`M/E`$ factor multiplying OPE (or at least the leading correction from it). If these are not done then the results show a strong systematic energy dependence at low energies. An example of this is given in Fig. 4, where TPE has been subtracted but not the order-$`Q^2`$ correction to OPE. There are plots in Refs. kbw ; egm1 ; rich  comparing OPE plus TPE with PWA’s that all look similar to each other. However Ref. kbw  includes the $`M/E`$ factor but uses a large value for the $`\pi N`$ coupling ($`f_{\pi NN}^2=0.077`$ as opposed to the Nijmegen recommended value). In contrast Refs. egm1 ; rich  omit the $`M/E`$ factor but use smaller $`\pi N`$ couplings. The results of these two choices are quite similar for $`{}_{}{}^{1}F_{3}^{}`$ and $`{}_{}{}^{1}G_{4}^{}`$ scattering in the energy range 100–200 MeV, where difference from pure OPE are most visible. In both cases, the differences from the PWA’s are larger than those obtained when the consistent $`\pi N`$ coupling is used and recoil corrections are included. Although these differences are similar in magnitude to the systematic uncertainties in the current PWA’s, they will become more significant when phase shifts from improved PWA’s become available nij99 ; nij03 .

In the $`{}_{}{}^{1}D_{2}^{}`$ wave, shown in Fig. 1, subtraction of the order-$`Q^{2,3}`$ terms may not have much effect on the size of the residual scattering, but it does dramatically reduce its energy dependence. There is a nearly 100% change over the energy range 50 to 300 MeV if OPE alone is removed, but this is reduced to about 20% when the order-$`Q^{2,3}`$ terms are subtracted. The typical size of the residual strength after removal of OPE, $`\stackrel{~}{V}^{(2)}`$, is about 0.1 fm6. Comparing this with Eq. (9) we find that the corresponding scale $`\mathrm{\Lambda }`$ is approximately 300 MeV, as expected for pion-exchange forces. Ater subtracting OPE and TPE to order $`Q^3`$, the residual short-range potential is, to a very good approximation, linearly dependent on the energy. Its intercept occurs at about $`\stackrel{~}{V}^{(4)}0.16`$ fm6, which corresponds to a momentum scale of about 200 MeV in Eq. (10). This is distinctly smaller than one would expect on grounds of “naturalness”. Its slope is $`\mathrm{d}\stackrel{~}{V}^{(4)}/\mathrm{d}p^20.012`$ fm8, corresponding to a scale of about 370 MeV.

This picture bears out what was found in Refs. egm1 ; rich , namely that one counterterm of order $`Q^4`$ is able to explain the bulk of the residual scattering after all contributions up to order $`Q^3`$ have been removed. One might worry that those authors neglected the recoil correction to OPE. However in this channel the TPE contributions are so much larger that the neglect of recoil does not affect the results significantly. At least for the spin-singlet channels, this analysis also removes the worries raised in Ref. em2 : although there is one unnaturally large term in the effective short-range potential, there is no evidence for a breakdown of the chiral expansion, even up to energies of $`300`$ MeV.

In the $`{}_{}{}^{1}F_{3}^{}`$ and $`{}_{}{}^{1}G_{4}^{}`$ cases there are large differences between the various PWA’s for energies below about 150 MeV and so it is hard to draw such definite conclusions. Nonetheless it is clear that the residual scattering is much smaller after the order-$`Q^{2,3}`$ terms have been subtracted, as in the results of Refs. kbw ; egm1 . The sizes of the residual scattering strengths, $`V^{(2)}`$ and $`V^{(4)}`$, at energies below 100 MeV in these waves correspond to scales in the region 300–400 MeV.

Although the different PWA’s show no overall bias in the $`{}_{}{}^{1}D_{2}^{}`$ and $`{}_{}{}^{1}G_{4}^{}`$ waves, this is not the case in the $`{}_{}{}^{1}F_{3}^{}`$ wave. There, in contrast, all the residual interactions show a significant downward curvature at low energies, even after subtraction of the order-$`Q^{2,3}`$ terms. While this may just reflect the fact this wave is poorly constrained by data (there are differences between the Nijmegen nijnn  and VPI said  phase shifts for this wave) a more intriguing possibility is that it could be a signal of a long-ranged isospin-breaking effect.

In this context, it should be noted that the isospin-triplet partial waves, such as $`{}_{}{}^{1}D_{2}^{}`$ and $`{}_{}{}^{1}G_{4}^{}`$, are fitted to $`pp`$ scattering data in the Nijmegen PWA’s nijnn . The corresponding $`np`$ results are then obtained by simply replacing the neutral-pion exchange in $`pp`$ by the relevant combination of neutral- and charged-pion exchange, as in Eq. (2). In contrast the isospin-singlet waves, such as $`{}_{}{}^{1}F_{3}^{}`$, have to be obtained from fitting $`np`$ data. A single value for the $`\pi N`$ coupling is used in all cases. The overall downward deviation in our results is consistent with what would be expected if we had taken too high a $`\pi N`$ coupling in the DW analysis of these waves. A similar pattern is also seen in the $`{}_{}{}^{1}P_{1}^{}`$ wave. The size of the effect is compatible with what can be deduced from PWA’s of $`NN`$, $`\pi N`$ or $`N\overline{N}`$ scattering srt , however we would caution that all these effects are comparable to the uncertainties in the PWA’s. Other isospin-violating $`NN`$ interactions in the framework of ChPT have been discussed in Refs. vkrfgs ; fvkpc ; egm3 . The longest-ranged of these, and hence the most important at low-energies, are the electromagnetic corrections to OPE vkrfgs , but we find that the effect of subtracting the order-$`\alpha `$ corrections to OPE is very small for energies above 80 MeV. It will be interesting to see if this deviation remains when the DW method is applied to phase shifts from the newer chiral PWA’s of the Nijmegen group nij99 ; nij03 .

## IV Conclusions

We have presented here a method for extracting the effects of OPE and TPE from peripheral $`NN`$ phase shifts. A DW approach is used to remove the effects of simple OPE to all orders. TPE and recoil corrections to OPE are then subtracted pertubatively and we are then able to remove all contributions up to order $`Q^3`$. We have applied this technique to peripheral $`NN`$ scattering in spin-singlet waves, using phase shifts from various Nijmegen PWA’snijnn . We find residual interactions which are consistent with the expectations for an effective field theory. In the $`{}_{}{}^{1}D_{2}^{}`$ wave, the energy dependence of the residual interaction is essentially linear up to nearly 300 MeV. The systematic errors in the various PWA’s are large in the $`{}_{}{}^{1}F_{3}^{}`$ and $`{}_{}{}^{1}G_{4}^{}`$ waves, making it hard to draw definite conclusions about the effectiveness of the theory in these cases. Nonetheless, the residual scattering in these waves is small after removal of all order-$`Q^{2,3}`$ terms.

The momentum scales of the terms in the residual short-range potentials are, with one exception, 300 MeV or larger, as expected from the scale appearing the pion-exchange potentials. The exception is the leading term in the $`{}_{}{}^{1}D_{2}^{}`$ wave. This term is unnaturally large, corresponding to a scale of about 200 MeV. In the energy region up to $`T_{\mathrm{lab}}200`$ MeV, where OPE and TPE forces are expected to dominate, there is no evidence of a breakdown of the chiral expansion, nor is it necessary to introduce any additional regularisation in the spin-singlet channels.

In the isospin-singlet waves we find hints of isospin breaking in the $`\pi N`$ couplings, although these are very much at the limit what can be deduced given the systematic errors in the different PWA’s.

It will be very interesting to see the results of this DW method when it is applied to phase shifts from the newer Nijmegen PWA’s nij99 ; nij03 . If these are suffiently well-determined at low-energies, it should be posssible to use the method to examine whether the results after extraction of the order-$`Q^4`$ potential kais ; em1 ; kais3 ; egm3  remain consistent with the chiral expansion.

## Acknowledgments

We are grateful to R. Timmermans for useful correspondance. MCB thanks K. Richardson and T. Barford for discussions about these ideas. This work is supported by the EPSRC.


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# Untitled Document

Microwave resonance in 2D Wigner crystals
Keshav N. Shrivastava School of Physics, University of Hyderabad,
Hyderabad 500046, India

Recent experimental measurements of the microwave absorption in the frequency range 1- 4 GHz show peaks at several values of the filling factor, $`\nu =nh/eB`$. Since the filling factor multiplies the magnetic field, it is similar to the Lande’s splitting factor, $`g`$. By using both signs in the $`j=l\pm s`$, we obtain a formula for the splitting factor which is equivalent to obtaining the filling factor. The experimentally observed values of 6/5, 4/3, 7/5, 8/5, 5/3, 7/3, and 5/2 are in agreement with our formula provided that we propose “electron clusters”. The clusters have $`l`$ and $`s`$ values and vary in size. It is possible to interpret the filling factor as a fractional charge. When charge becomes zero, the transverse resistivity diverges so that large resistivity belongs to an insulator which can be called a Wigner crystal.

Corresponding author: keshav@mailaps.org
Fax: +91-40-2301 0145.Phone: 2301 0811.

1. Introduction

Recently, a very important experiment has been performed by Chen et al. It measures the microwave absorption in a device made of GaAs/AlGaAs. The size of the quantum well is 30 nm. The electron concentration is $`n=3.0\times 10^{11}cm^2`$, the temperature is $`50`$ mK and the microwave frequency is $`14`$ GHz. The real part of the conductivity as a function of magnetic field shows dips whenever the filling factor becomes 4/3, 5/3, 7/3, 5/2, 6/5, 7/5 and 8/5.

In this note, we wish to interpret the fractions at which there are dips in the absorption. We report that these fractions indicate the formation of “electron clusters”, of well defined angular momenta. At the point of zero charge, the resistivity diverges which creates a region of large resistivity. This region is called insulator or Wigner crystal.

2. Theory

In recent years, there has been considerable interest in the problem of effective charge of a quasiparticle. Since charge appears in the Bohr magneton, it can be derived in terms of angular momenta operators. In this connection we have reported\[2-11\] that the effective charge of a quasiparticle is given by,

$$\frac{1}{2}g_\pm =\frac{e_{eff}}{e}=\frac{l+\frac{1}{2}\pm s}{2l+1}$$
(1)
The details of the mathematical derivation are given in a book. First of all, we propose that there are clusters of electrons which have well defined values of $`l`$ and $`s`$. In

Table 1:Calculated values of the filling
factor for positive sign of spin
for given values of $`l`$ and $`s`$.
S.No. $`l`$ $`S`$ $`\nu _+`$    1 0 2 5/2  2 1 5/2 4/3  3 1 7/2 5/3  4 1 11/2 7/3  5 2 7/2 6/5  6 2 9/2 7/5  7 2 11/2 8/5  8 2 4 13/2  9 2 5 15/2

that case, we can substitute some selected values of $`l`$ and $`s`$ in the above formula and obtain the effective charge of a quasiparticle. We substitute $`l`$ =0,1, 2, etc and $`S`$=5/2, 7/2, 11/2, …, 1, 2, 3, … etc. For a given value of $`S`$, the projections along the magnetic field have values $`M_s`$=-S, -(S-1), …(S-1), S. For example, for $`S`$ =3/2, the $`M_s`$ values are $`\pm `$ 3/2, $`\pm `$ 1/2 and for S=1/2, the $`M_s`$ values are $`\pm `$ 1/2. The large $`M_s`$ transitions are suppressed and only -1/2 to +1/2 transition is visible. This type of suppression is known in liquids due to correlations or rotations and in glasses due to random distribution. If only -1/2 to 1/2 transition occurs, the transition energy will be $`\frac{1}{2}g_\pm \mu _BH`$. The Hamiltonian is simply $`g\mu _BH.S`$. The transitions show up in the resistivity because the later depends on the response function. Whenever the microwave frequency $`h\nu `$ becomes equal to the transition energy we expect a dip in the resistivity, i.e., at

$$h\nu _m=\frac{1}{2}g_\pm \mu _BH$$
(2)
There are new resonances, which occur at the fractional filling factor,

$$\nu _\pm =\frac{1}{2}g_\pm $$
(3)
Usually, the Landau levels are given by the cyclotron frequency,

$$E_L=(n+\frac{1}{2})\mathrm{}\omega _c.$$
(4)
Here

$$n=1$$
(5)
$$\mathrm{}\omega _c=h\nu _m=g\mu _BH$$
(6)
where $`\nu _m`$ is the microwave frequency. The usual cyclotron resonance is given by (6) with no possibility of splitting. There is only one cyclotron frequency but now in the new theory there are two resonances,

$$h\nu _m=\mathrm{}\frac{1}{2}g_+\omega _c$$
(7)
and

$$h\nu _m=\mathrm{}\frac{1}{2}g_{}\omega _c$$
(8)
The physical phenomenon is also slightly different because there are four eigen values,

$$E_1=\frac{1}{2}g_{}\mu _BH(\frac{1}{2})$$
(9)
$$E_2=\frac{1}{2}g_{}\mu _BH(+\frac{1}{2})$$
(10)
$$E_3=\frac{1}{2}g_+\mu _BH(\frac{1}{2})$$
(11)
$$E_4=\frac{1}{2}g_+\mu _BH(+\frac{1}{2}).$$
(12)
The transition $`E_4E_3=h\nu _m`$ is similar to ESR but new transitions are predicted. Some times, the magnetic field is high so that the levels containing $`g_{}`$ are not populated so that $`E_1`$ and $`E_2`$ do not exist. Otherwise, more than ESR transitions are predicted.

The resistivity is of the form $`\rho _{xy}`$=$`h/ie^2`$. When i=0, the charge becomes zero and the resistivity diverges. When the resistivity becomes large, insulator is formed. This insulating state is some times called the “Wigner crystal”. There is a quasiparticle with spin 1/2 and zero charge.

3. Experiment.

The experimental measurements of microwave absorption have been performed by Chen et al . The absorption is found at,

$$\nu =6/5,4/3,7/5,8/5,5/3,7/3,5/2.$$
(13)
These experimentally measured values are the same as the calculated values of Table 1. What is happening is that there are “electron clusters”. Every cluster has a definite value of the spin and there is an orbital angular momentum quantum number. Here, the Landau level quantum number is $`n=1`$. At very low temperatures the excited states are not populated so that the experimental values are exactly as calculated. At higher temperatures, the excited states get mixed in the ground state due to the spin-orbit interaction so that the calculated values may differ from the measured values unless the spin-orbit interaction is included in the calculation. At higher temperatures, there is the electron-phonon interaction so that the experimental values deviate from the tabulated values.

4. Conclusions

In GaAs/AlGaAs heterostructures microwaves are absorbed according to new resonances which occur due to both the positive as well as negative values of the spin. This phenomenon is slightly different from electron spin resonance which involves absorption by single flip of spin. There are electron clusters of definite values of $`l`$ and $`s`$. We predict the filling factors by using $`l`$ and $`s`$. Since the temperature of measurement is very low, the populations in the excited states are minimized and the electron-phonon interaction is largely reduced so that the theoretically predicted values are the same as those measured.

5. References

1. Y. Chen, R. M. Lewis, L. W. Engel, D. C. Tsui, P. D. Ye, L. N. Pfeiffer and K. W. West, Phys. Rev. Lett. 91,016801(2003).
2. K. N. Shrivastava, Phys. Lett. A 113, 435 (1986).
3. K. N. Shrivastava, Mod. Phys. Lett. B 13, 1087 (1999).
4. K. N. Shrivastava, Mod. Phys. Lett. B 14, 1009 (2000).
5. K. N. Shrivastava, cond-mat/0212552, cond-mat/0303309, cond-mat/0303621
6. K. N. Shrivastava in Frontiers of fundamental physics 4, edited by B. G. Sidharth and M. V. Altaisky, Kluwer Academic/Plenum Pub. New York 2001.
7. K. N. Shrivastava, Superconductivity: Elementary Topics, World Scienctific, New Jersey, London, Singapore, 2000.
8. K.N. Shrivastava, Introduction to quantum Hall effect,
Nova Science Pub. Inc., N. Y. (2002).
9. K. N. Shrivastava, cond-mat/0302610.
10. K. N. Shrivastava, Natl. Acad. Sci. Lett. (Ibdia), 9, 145 (1986).
11. K. N. Shrivastava, Natl. Acad. Sci. Lett. (India), (2003).

Note: Ref.8 is available from:
Nova Science Publishers, Inc.,
400 Oser Avenue, Suite 1600,
Hauppauge, N. Y.. 11788-3619,
Tel.(631)-231-7269, Fax: (631)-231-8175,
ISBN 1-59033-419-1 US$`\$69`$.
E-mail: novascience@Earthlink.net


text:
# Efficiency of encounter-controlled reaction between diffusing reactants in a finite lattice: topology and boundary effects.

## I Introduction

The influence of the interplay between spatial extent and system dimensionality on the reaction efficiency when reactants are undergoing random displacements on a finite lattice, with an irreversible reaction occurring on first encounter has attracted considerable interest over the last years JKo2000 ; JKo ; Weiss ; CNic . Whereas there is a vast literature dealing with the situation where one of the two reaction partners is anchored at some point in the reaction space JKo ; Weiss , a novel feature addressed more recently is when both reaction partners are allowed to diffuse simultaneously JKo2000 ; CNic . This corresponds to the kinetic scheme

$$A+A2S$$
(1)
where $`A`$ denotes a site occupied by a diffusing reactant molecule and $`S`$ a free site, as opposed to the scheme

$$A+TS+T$$
(2)
in which $`T`$ denotes a site occupied by an immobile target molecule (trap). In this paper, we shall refer to the scheme described by Eq. (1) as the “two-walker (2W) case”, while the kinetics described by Eq. (2) will be termed “one-walker plus trap (1WT) case”.

In Refs. JKo2000 ; CNic , particular attention was focused on processes taking place on square-planar lattices subject to various boundary conditions. It was found that significant differences in reaction efficiency resulted depending on whether one or both reactants were diffusing. The objective of the present study is to inquire to what extent these results are generic and, if so, how they depend on the geometry of the support. The latter will be characterized, in turn, by the size, the embedding dimension, the intrinsic dimensionality, and by the topological invariants. Among these, for two-dimensional objects (surfaces) the Euler characteristic $`\chi =FE+V`$ where $`F`$ is the number of faces, $`E`$ the number of edges and $`V`$ the number of vertices is especially significant. In each case, the role of the boundary conditions will also be assessed.

The mean walklength of a diffusing species before encountering a coreactant is a natural measure of the time scale of a diffusion-reaction process. Let $`n_1`$ be the mean walklength before the irreversible reaction takes place in the 1WT case (Eq. (2)). Let $`n_2`$ be the corresponding quantity for the 2W case (Eq. (1)). The quantities $`n_{1,2}`$ are obtained by averaging over statistical realizations comprising all different initial configurations of both reaction partners. The smaller the value of $`n_{1,2}`$, the higher the efficiency of the reaction.

A point that will recur frequently in the following is that the reaction in the 2W case can occur via two different channels. In the first scenario, the two reaction partners happen to occupy adjacent sites on the lattice, and (with a certain probability) in their next, mutual displacement they undergo a collision. In the second channel, an intervening lattice site separates the two reactants and, in their subsequent motion (again, with a certain probability), both attempt to occupy that same (vacant) lattice site. As we shall see, one or both of these reaction channels can pertain, depending on the choice of boundary conditions and the parity of the total number of lattice sites $`N`$. Since both $`n_1`$ and $`n_2`$ depend on the characteristics of the lattice and on the boundary conditions, it will therefore be more appropriate to choose as measure of the relative efficiency of the 2W process the ratio $`\mathrm{\Gamma }n_1/n_2`$.

There are both theoretical and experimental reasons for studying the influence of geometry and boundary conditions on the efficiency of diffusion-reaction processes. First, one would like to isolate effects that are independent of the boundaries of the domain in which the diffusion-reaction processes take place, and for this, periodic boundary conditions are usually imposed. Over the last several years, however, there has been an avalanche of experimental work published on the study of diffusion-reaction processes in microheterogeneous media Barzykin  (micelles, clays, zeolites, etc.), with systems of finite extent (nanosystems) showing non-classical behavior (i.e., departures from “mean field” behavior). Therefore, in the present study we have also examined in tandem with periodic boundary conditions, systems subject to confining boundary conditions. Specifically, in adopting confining boundary conditions, one imposes the condition that if a diffusing particle attempts to exit the lattice from a given boundary site, it is simply reset at that boundary site.

The calculations performed in this paper are of two kinds. First, we use the theory of finite Markov processes to compute $`n_1`$ and $`n_2`$, for small, finite lattices subject either to periodic or confining boundary conditions. The advantage of this approach is that one obtains numerically-exact solutions to the problem under study and, in certain cases, one can construct closed-form analytic solutions. Mirroring this, we also perform Monte Carlo calculations, first validated by comparison with the Markov results and then used to analyze systems of large spatial extent.

The plan of this paper is as follows. In Secs. IIIV, we consider successively lattices of Euclidean dimension $`d=1`$, $`d=2`$ and $`d=3`$, as well as the Sierpinski gasket, a lattice of fractal dimension $`D=\mathrm{ln}3/\mathrm{ln}2`$. The influence of size effects, boundary conditions and other related topological features such as the connectivity and the Euler characteristic is discussed in each dimension. The main conclusions are summarized in Sec. V.

## II Euclidean Dimension, $`d=1`$

The 1WT problem on a $`d=1`$ finite lattice subject to periodic boundary conditions was solved by Montroll Mont  analytically. The result he found was:

$$n_1=\frac{N(N+1)}{6}.$$
(3)
where $`N`$ is the total number of sites in the lattice.

The solution for the case of two walkers in $`d=1`$ for a lattice subject to periodic boundary conditions can be obtained in closed form by formulating the problem as a classical ruin problem and solving the correspondence difference equations Abad . The result is

$$n_2=\{\begin{array}{cc}N(N+1)(N+2)/12(N1)\hfill & \text{for }N\text{ even}\hfill \\ (N+1)(N+3)/12\hfill & \text{for }N\text{ odd}\hfill \end{array}.$$
(4)
This result can also be obtained via the theory of finite Markov processes by calculating numerically-exact values of $`n_2`$ for a series of $`d=1`$ lattices. From these results patterns can be recognized from which one can construct the above closed-form analytic solution.

We notice a difference in the expression for $`n_2`$ for even and odd values of $`N`$ also found in Refs. JKo2000 ; CNic  and which will turn out to become more pronounced in higher dimensions. We find that this qualitative difference in behavior between even and odd lattices is always manifested if periodic boundary conditions are considered, but not if confining boundary conditions are imposed. This behavior can be rationalized by examination of small odd and even lattices. The key to this difference is in the reaction mechanism, which happens either via nearest-neighbor collision (NNC) or via same-site occupation (SSO).

Consider the two periodic lattices of size $`N=3`$ and $`N=4`$ shown in Figs. 1a and 1b. For $`N=3`$, assume that we place a walker on site 1 and another one on site 3. Concerned only with the concerted motions leading to reaction, one can see that reaction takes place by SSO if both walkers jump to site 2, or by NNC if they attempt to exchange positions. Thus, both reaction channels are open. Now consider the periodic $`N=4`$ lattice and place again the walkers on sites 1 and 3. The reaction can proceed by SSO if both walkers jump to site 2 or site 4 after one time step. Otherwise, they will always be two sites apart, essentially following each other in the lattice. This means that starting with the initial configuration of walkers on sites 1 and 3, the only allowed reaction channel is SSO. On the other hand, if sites 1 and 2 are chosen as the initial positions of the walkers, or more generally any adjacent pair of sites, reaction can only occur by NNC. This is true because any concerted motion will either lead to NNC or the walkers will remain nearest-neighbors after each time step. More generally, it is easily seen that for an even lattice only one of the reaction channels is active for any given initial configuration, whereas for odd lattices, both can take place. This phenomenon will hereafter be referred to as the “even-odd effect”.

We next consider the 1WT and the 2W problems in a $`d=1`$ lattice subject to confining boundary conditions. From Markov theory, one obtains for the 1WT:

$$n_1=\frac{N(N+1)}{3}.$$
(5)
According to this formula, the reaction efficiency is reduced by a factor of 2 with respect to the periodic case described by Eq. (3) for all system sizes. The reason is that the lattice with confining boundaries and a trap $`T`$ can be decomposed into two disconnected periodic lattices, each of them with a trap, since the parts of the lattice on either side of $`T`$ do not communicate111For the special case where the trap is placed at an edge site, the confining lattice reduces to a single rather than to two periodic lattices.. This equivalence is illustrated in Fig. 2a for a confining lattice with $`N=4`$. The weighted size of all equivalent periodic lattices resulting from the different positions of the trapping site $`T`$ is larger than $`N`$. Similar arguments are expected to apply in higher dimensions. Thus, confinement always reduces the efficiency of the reaction.

As for the 2W problem, no closed form expression similar to Eq. (4) has yet been derived for the case of confining boundary conditions. However, values of $`n_2`$ for this case could be calculated numerically using both the Markov method and Monte Carlo simulations. As in the 1WT case, the efficiency is smaller than in the periodic lattice case, but the increase in $`n_2`$ when confinement is imposed is smaller than the factor of 2 found in the 1W case for all values of the lattice size $`N`$ larger than two222For $`N=2`$, a confining lattice is even more effective than a periodic one., approaching a value close to 1.70 from below in the asymptotic limit (not shown). Once more, an equivalence with the periodic case can be established here. However, the difference with the 1WT case is that now the size of the equivalent periodic lattices fluctuates in time, as it depends on the instantaneous distance. These lattice size fluctuations possibly explain why the loss of efficiency is smaller in the 2W case when one switches from periodic to confining boundary conditions.

We notice that no even-odd effect is to be expected in the confining case. This is illustrated in Fig. 2b with two walkers initially placed on sites 1 and 3. Obviously SSO occurs if both walkers jump to site 2. If both walkers jump to the left, then the walker on site 3 will jump to site 2, but the walker on site 1 will not move. Both walkers occupy now adjacent sites and NNC becomes possible at the next time step. For the other symmetry-distinct initial configuration with walkers at sites 1 and 2, one can formulate an analogous sequence of jumps leading to SSO. Thus, for a given initial condition, the imposition of confining boundary conditions allows both reaction channels on an even-site lattice, whereas with periodic boundary conditions only one of them is realized.

Figure 3 depicts the behavior of the relative efficiency $`\mathrm{\Gamma }`$ defined in the Introduction as a function of the lattice size $`N`$. It reveals an important feature, seen for all Euclidean lattices studied regardless of dimension or class of boundary conditions333The sole exception is the $`d=3`$ cubic lattice subject to confining boundary conditions; see Section IV.1.. The curve $`\mathrm{\Gamma }`$ vs. $`N`$ exhibits a steep increase initially with increase in $`N`$ but then it “flattens out” and appears to be saturating at a particular limiting value $`\mathrm{\Gamma }_{\mathrm{}}lim_N\mathrm{}\mathrm{\Gamma }`$. The limiting value $`\mathrm{\Gamma }_{\mathrm{}}`$ is different for different dimensions, but the same steep increase followed by a very gradual increase to a limiting value is found. For the periodic case in $`d=1`$, the numerical evidence suggests that the curve is approaching a value close to 2; upon inspection of the analytic form of the solutions given by Eqs. (3) and (4) one sees that the value in the limit of large $`N`$ is exactly 2. This is related to the fact that, due to the translational invariance of the lattice, the 2W problem can be reduced to an equivalent 1WT problem, and the effective diffusion coefficient for the latter becomes twice as large in the large $`N`$ limit Abad .

A second feature revealed by a closer examination of the analytic form for $`\mathrm{\Gamma }`$ in the periodic case is that the increase with size is staircase-like since $`\mathrm{\Gamma }`$ takes the same value for two consecutive odd and even values of $`N`$ Abad . This consequence of the even-odd effect characteristic of the periodic case is not seen at the scale of resolution of Fig. 3 and is actually unimportant for the qualitative behavior over sufficiently large $`N`$ intervals. Unlike toroidal (periodic) lattices in higher dimensions, the even-odd effect in one dimension does not lead to different asymptotic values $`\mathrm{\Gamma }_{\mathrm{}}^{even}`$ and $`\mathrm{\Gamma }_{\mathrm{}}^{odd}`$ depending on whether only even or only odd lattices are considered for the computation of the respective walklengths.

In general, plotting the $`n_1`$ vs. the $`n_2`$ data for sufficiently large values of $`N`$, as displayed in Fig. 4, is a convenient way of determining the saturation value $`\mathrm{\Gamma }_{\mathrm{}}`$. The slope value from a least-squares curve fit for periodic lattices is 1.97, in good agreement with the exact analytical value, and 2.35 for confining lattices.

## III Euclidean Dimension, $`d=2`$

A square-planar lattice with periodic boundary conditions is topologically equivalent to a torus and has an Euler characteristic $`\chi `$ of 0. Results in $`d=2`$ have already been reported for the case of a square-planar lattice subject to periodic boundary conditions JKo2000 . Figure 5 shows clearly the behavior of $`\mathrm{\Gamma }`$ in the large lattice limit, which is different for odd and even lattices. In Ref. JKo2000 , analytical evidence was provided to show that the asymptotic limit of $`\mathrm{\Gamma }`$ for odd lattices is $`\mathrm{\Gamma }_{\mathrm{}}^{odd}=\sqrt{2}`$.

As mentioned in the Introduction, surfaces are characterized topologically not only by their Euclidean dimension but also by their Euler characteristic. Thus, it is also of interest to consider non-toroidal surfaces with Euler characteristic $`\chi 0`$. In particular, for the sphere and the family of polyhedra homeomorphic to it, one has $`\chi =2`$. We shall consider two examples, the first of which is the case of diffusion-reaction processes on the surface of the Platonic solids. One of the reasons motivating the study of such polyhedral systems is that they mimic some features of real-world solid catalysts where the reaction takes place on particular crystallographic faces of the solid. In earlier work Polit1 , the vertices of the Platonic solids were used as the allowable particle positions. The movement of each particle was permitted along any adjoining edge. In the present study, we report the results of the calculation using the faces of the Platonic solids; the particle moves from face to adjacent face, crossing only one edge at each time step. The relationship between these two calculations is reciprocal. In formal language, two polyhedra are dual if the number of faces of one of them equals the number of vertices of the other, and vice versa Henle . Recall that the tetrahedron has 4 faces and 4 vertices and both faces and vertices have a valency of 3. The octahedron has 8 faces and 6 vertices, and the hexahedron (cube) has 6 faces and 8 vertices. The valency of the octahedron faces is 3 as is the valency of the cube vertices. Likewise, the valency of the octahedron vertices is 4 as is the valency of the cube faces. Performing the calculation on the faces of the octahedron is equivalent to the calculation on the vertices of the cube, and the same reciprocal relation holds true when examining the icosahedron and the dodecahedron. Table 1 shows results for $`n_1`$ and $`n_2`$ on the Platonic solids. As can be seen, with the exception of the octahedron, $`\mathrm{\Gamma }`$ increases with $`N`$, in line with the results for the square planar lattice.

It is instructive to view the results of the Platonic solids in tandem with their planar analogues. The tetrahedron, octahedron and hexahedron can be placed in correspondence with periodic planar lattices with the same valency and same value of $`N`$; the dodecahedron and icosahedron have no periodic, planar analogues. In correspondence with the tetrahedron and octahedron we constructed hexagonal lattices for comparison, while the hexahedron was compared with a $`2\times 3`$ square-planar lattice. The tetrahedron and hexahedron have smaller values than their planar analogues for the walklengths $`n_1`$ and $`n_2`$ but larger values of $`\mathrm{\Gamma }`$. Surprisingly all the walklength values for the octahedron and the 8-site hexagonal lattice are identical. Upon further examination of this degeneracy, one finds that the values are identical because the connectivity of the octahedron is identical, site by site, with the connectivity of the 8-site periodic hexagonal lattice. These calculations show, surprisingly, that the connectivity of the lattice seems to play a relatively more important role than the Euler characteristic in determining the value of the mean walklength.

We also examined the influence of imposing confining boundary conditions on the planar lattice analogues of the Platonic solids. Owing to the fact that the connectivity of sites on the boundary of these (finite) lattices changes, the values of $`n_1`$ and $`n_2`$ change. The values of $`n_2`$ for all three planar analogues are only slightly larger than for the case where periodic boundary conditions are imposed. On the other hand, the values of $`n_1`$ are considerably larger than the values of $`n_1`$ calculated for periodic boundary conditions; for the $`N=4`$ hexagonal lattice, the $`N=8`$ hexagonal lattice and the $`N=2\times 3`$ square-planar lattice, the value of $`n_1`$ increases by a factor of 3, 4 and 2, respectively. Thus, in small systems, changes in the boundary conditions have a significant effect on the calculation of $`n_1`$, but less so on the calculation of $`n_2`$. Overall, the influence of boundary conditions on both the 1WT and 2W cases for these planar analogues of the Platonic solids is more drastic than is the case for a (small) $`d=1`$ lattice. This is reflected in the value of $`\mathrm{\Gamma }`$, which increases by a larger factor here than in the $`d=1`$ case when confining boundary conditions are imposed.

In order to emulate large-size systems, we have studied diffusion-reaction processes on the surface of a cube, which is also of Euclidean dimension $`d=2`$ and Euler characteristic $`\chi `$ = 2. The particle is confined to the surface, and each face of the cube is divided into a $`N\times N`$ square planar grid so that there are $`N\times N`$ accessible sites on each face. The total number of sites is $`N\times N\times 6`$. Note that for $`N=1`$ the previous case of an hexahedron is recovered. The valency of each site is exactly four, keeping in mind that some movements of the walker will take it to a different face.

Figure 5 summarizes the $`d=2`$ results in the large lattice limit. It is seen that, on the surface of a cube, the differential efficiency $`\mathrm{\Gamma }`$, given by the slope of the curve $`n_1`$ vs. $`n_2`$, is larger than on a periodic but smaller than on a confining square planar lattice. As expected, the efficiency of 1WT processes is once again decreased in a more pronounced way when confinement is imposed. The even-odd effect is not seen for processes on the surface of a cube or for planar lattices subject to confining boundary conditions. On the cube, an argument analogous to the one put forth for $`d=1`$ applies, except that the walkers on the cube surface have two additional degrees of freedom. However, this has no influence on the fact that, irrespective of the starting configuration, both NNC and SSO may still take place because of the the walkers’ ability to traverse edges and thereby migrate to different faces of the cube.

## IV Higher Dimensions and Fractal Structures

### IV.1 Euclidean Dimension, $`d=3`$

Numerically-exact results have been reported previously CWalsh2 ; CWalsh1  for the 1WT case on a $`d=3`$ cubic lattice subject to periodic boundary conditions. We have extended this study to calculate $`n_1`$ and $`n_2`$ for both periodic and confining boundary conditions by means of Monte Carlo simulations. In $`d=3`$, the even-odd effect is even more pronounced than in the square-planar lattice case, as may be seen in Fig. 6. From the least-square fits we infer $`\mathrm{\Gamma }_{\mathrm{}}^{even}=0.72`$ and $`\mathrm{\Gamma }_{\mathrm{}}^{odd}=1.22`$. This suggests that the even-odd effect is enhanced with increasing dimensionality of the hypercubic lattice. Note also that $`\mathrm{\Gamma }_{\mathrm{}}<1`$ for even lattices, the only case where the differential efficiency goes below unity except for the octahedron.

For confining boundary conditions, another significant result for $`d=3`$ is shown in Fig. 7. As is evident, $`\mathrm{\Gamma }`$ approaches its limiting value from above, and $`\mathrm{\Gamma }_{\mathrm{}}`$ is found to be about 1.42 in this case. In all previous cases, namely the $`d=1`$ and $`d=2`$ cases with both types of boundary conditions, the graphs had the general features of Fig. 3, approaching $`\mathrm{\Gamma }_{\mathrm{}}`$ from below.

### IV.2 Fractal Dimension, $`D=\mathrm{ln}3/\mathrm{ln}2`$

From the results presented for the cases $`d=1`$, the $`d=2`$ square-planar lattice, and $`d=3`$ cubic lattice subject to confining boundary conditions, one can infer that, with increasing dimensionality d of the lattice, $`\mathrm{\Gamma }_{\mathrm{}}`$ decreases monotonically taking the values 2.35, 1.66 and 1.42, respectively, for $`d`$=1, 2 and 3. In order to assess further the role of dimensionality and of confinement, one can next consider the case of a Sierpinski gasket, whose ramified self-similar structure is described by an intrinsic non-integer dimension $`D=\mathrm{ln}3/\mathrm{ln}21.585`$. The gasket can be constructed hierarchically as a limit of successive generation gaskets. Each generation gasket is characterized by an index $`i`$. The $`i=0`$ generation is an equilateral triangle whose 3 vertices play the role of lattice sites, i.e. allowable reactant positions. The $`i=1`$ generation can be constructed by appending to each of the bottom vertices of the primary triangle an additional equilateral triangle so that the upper vertices of the appended triangles are identical with the bottom vertices of the primary one and the appended triangles have a common bottom vertex. The $`i=2`$ generation is constructed by performing the same procedure on the resulting structure, i.e. appending twice the same structure at its bottom, and so on. Thus, at a given generation step, the number of identical substructures increases by three while the linear size doubles, yielding the above value of $`D`$ for the Sierpinski gasket obtained when $`i\mathrm{}`$. For each generation, the lattice sites are identified with the three apex vertices located at the outmost corners of the corresponding gasket and with the common vertices of any pair of adjacent triangles in the gasket. The number of sites in the $`i`$th generation gasket is $`N=N(i)=(3/2)(3^i+1)`$.

The gasket shares some common features with a square-planar lattice. First, the embedding dimension is the same, viz. $`d=2`$. Secondly, except for the vertex sites on the gasket, the valency of all other sites is $`v=4`$; increasing the size of the gasket decreases the fraction of lattice sites not having a valency of 4. All sites on a square-planar lattice subject to periodic boundary conditions have a valency $`v=4`$. On imposing confining boundary conditions on the square-planar lattice, all interior sites will have valency $`v=4`$, vertex sites will have valency $`v=2`$ and boundary sites will have valency $`v=3`$; the percentage of vertex and boundary sites on a square-planar lattices also decreases with increase in lattice size. Thus, both for the gasket and for a finite square-planar lattice subject to confining boundary conditions, the relative importance of interior sites on the statistics increases with increasing lattice size. Finally, one can easily convince oneself that in the 2W case both the SSO and NNC channels can take place for any given configuration of the walkers on the gasket, so no even-odd effect is expected here either.

In view of the above resemblances, it is interesting to inquire to what extent the results obtained for the relative efficiency $`\mathrm{\Gamma }`$ on the gasket are similar to those for the square lattice with confining boundary conditions. To this end, $`n_1`$ and $`n_2`$ and their ratio were calculated using the theory of finite Markov processes for $`N`$ = 6, 15, and 42 and via Monte Carlo simulations for all generations up to $`N`$= 3282. For the 1WT case, a closed-form analytic expression for the walklength is already available if the trap is maintained at one of the apex vertices of the $`n`$th generation gasket, namely Bala

$$n_{1,a}=\frac{3^i\mathrm{\hspace{0.17em}5}^{i+1}+4(5^i)3^i}{3^{i+1}+1}.$$
(6)
In performing Monte Carlo simulations, the amount of computing time can increase dramatically within increase in gasket size $`N`$ thus limiting the number of statistical realizations $`n_{real}`$. In the 1WT case, each realization comprises all sets of possible configurations for the walker and the trap, while in the 2W case, each realization comprises all sets of possible configurations for the two indistinguishable walkers. The analytic expression of $`n_{1,a}`$ given in Eq. (6) was used to test the accuracy of MC results for gasket sizes $`N>123`$, where the Markovian approach becomes cumbersome due to the size of the relevant transition matrices. It was found that, as $`N`$ is increased, the number of realizations required to reach a given accuracy in $`n_{1,a}`$ with respect to the exact result given by (6) decreases significantly. For all values of $`n_{real}`$ given in Table 2, the relative error turned out to be $`<0.4\%`$ (data not shown). Therefore, the results for $`n_1`$ and $`n_2`$ for large $`N`$ displayed in Table 2 seem reliable enough to describe correctly the qualitative behavior of the efficiencies.

Although the convergence to a hypothetical saturation value is very slow in $`N`$, one notices from Table 2 that $`\mathrm{\Gamma }`$ appears to exceed the value 2 with increasing $`N`$, in contrast to the result $`\mathrm{\Gamma }_{\mathrm{}}=1.66`$ for a confining square lattice. Assuming that $`\mathrm{\Gamma }`$ keeps on increasing monotonically with the gasket size $`N`$, a question of interest is whether $`\mathrm{\Gamma }`$ approaches a saturation value less than the value $`2.35`$ found for a $`d=1`$ confining lattice, or whether the asymptotic value remains between the values $`1.66`$ and $`2.35`$, as one might expect in view of the monotonic decrease of $`\mathrm{\Gamma }_{\mathrm{}}`$ with decreasing dimensionality referred earlier.

## V Conclusions

In this work, results, both analytic and numerical, on the role of boundary effects and of geometric factors such as size, dimensionality and topological invariants on the efficiency of encounter-controlled reactions have been obtained. Values for the mean walklengths $`n_1`$ and $`n_2`$ for the 1WT and the 2W case as well as the relative efficiency $`\mathrm{\Gamma }`$ have been computed both for large lattices and small size systems.

The relevance of considering in detail systems of restricted spatial extent is increasing, as it is nowadays realized that heterogenous catalytic processes of great importance take place on single crystallographic faces of solid catalysts where they can involve only a few tens of particles. Despite the fact that the numerical values obtained in this work for small systems are not universal, some universal trends of a different kind have nevertheless been observed, e.g. the dependence (increasing, monotonic, etc.) of $`\mathrm{\Gamma }`$ on valency, connectivity and boundary conditions. In general, one has $`\mathrm{\Gamma }>1`$, implying that the reactive efficiency of two moving reactants is greater than a diffusing plus an immobile one.

Turning now to large-size systems, our results show that $`\mathrm{\Gamma }`$ increases with increasing lattice size until it reaches a well-defined limiting value $`\mathrm{\Gamma }_{\mathrm{}}`$. For a given lattice geometry, this value decreases with increasing dimensionality. With the exception of the even cubic lattice, $`\mathrm{\Gamma }_{\mathrm{}}>1`$.

For Euclidean lattices of square-planar or cubic symmetry and subject to periodic boundary conditions the value of $`\mathrm{\Gamma }_{\mathrm{}}^{odd}`$ is exactly 2 and $`\sqrt{2}`$ in one444In the diffusive limit, it can be shown that the diffusion coefficient for the relative motion of both reactants is twice as large in the 2W case Abad . Discrepancies from this value for small systems are due to the discreteness of the lattice. Possibly similar arguments hold in higher dimensions. and two dimensions respectively, and about 1.22 in three dimensions. One is tempted to advance that this last number is actually within the precision afforded by the simulations just $`\sqrt{(3/2)}`$. Now, 1, $`\sqrt{2}`$ and $`\sqrt{3}`$ are the natural metrics of the lattices here considered in, respectively, 1, 2 and 3 dimensions. The results for $`\mathrm{\Gamma }_{\mathrm{}}^{odd}`$ could then be particular cases of a universal expression: the ratio of the maximum distance that two simultaneously moving reactants can traverse in one time unit before they react or find themselves in nearest neighbor positions, over the analogous quantity for the one reactant plus trap case. Further work is necessary to assert the validity of this conjecture and to understand why it manifests itself only for odd lattices.

For a given system size, the 1WT and the 2W reaction efficiency becomes less efficient when confinement is introduced, but the decrease in efficiency is smaller for the 2W case, leading to an increased value of $`\mathrm{\Gamma }`$ with respect to the periodic case. This boundary effect appears to become less significant with increasing system size, although it is not completely absent in the thermodynamic limit.

The questions raised in this work and the results obtained constitute potentially useful elements in the important problem of optimal design of the microreactors nowadays involved in chemical kinetics under nanoscale conditions. For instance, as seen in Sec. III, a small catalytic surface in the form of a sphere or of a hexahedral surface homeomorphic to it ($`\chi =2`$) would enhance the reaction efficiency as compared to a surface homeomorphic to a torus ($`\chi =0`$). These observations highlight the need to incorporate in the design such aspects as the geometry of the microreactor, which can enhance an increasingly effective mixing of the reactants and hence an increased efficiency of the reaction itself. Finally, the role of the kinetics (linear vs. nonlinear) in modulating or enhancing the importance of such factors is certainly a problem worth addressing and this study is underway.

###### Acknowledgements.

It is a pleasure to thank Dr. M. Plapp for valuable suggestions concerning the hierarchical construction of the Sierpinski gasket. This work is supported by a NATO Cooperative linkage grant PST.CLG.977780 and by the European Space Agency under contract number 90043.

### Figure Captions

Figure 1: Periodic $`d=1`$ lattices with a) $`N=3`$ and b) $`N=4`$.

Figure 2: a) Correspondence between confining and periodic boundary conditions for the two symmetry-distinct trap configurations in a confining 4-site lattice. Sites with same numbers are symmetry-equivalent. b) Four site confining lattice.

Figure 3: $`\mathrm{\Gamma }`$ vs. $`N`$ in $`d=1`$. The curve for the periodic case is generated from the exact analytical results and the data for the confining case is from Monte Carlo simulations.

Figure 4: $`n_1`$ vs. $`n_2`$ in $`d=1`$. The slopes of the best-fit lines are: Periodic = 1.97 and Confining = 2.35. $`N_{\mathrm{min}}=49`$ for the periodic case ($`N_{\mathrm{min}}`$ is the smallest data point used in the calculation of the best fit curve.) Both curves have R values of greater than 0.999.

Figure 5: $`n_1`$ vs. $`n_2`$ in $`d=2`$. The slopes of the best-fit lines are: Confining = 1.66, Even = 1.25, Odd = 1.42, Cube Surface = 1.47. All data are calculated from simulations. The values of $`N_{\mathrm{min}}`$ are: Confining = 25, Even = 100, Odd = 81, Cube Surface = 24. All R values are greater than 0.999.

Figure 6: $`n_1`$ vs. $`n_2`$ in $`d=3`$. The slopes of the best-fit lines are: Odd = 1.22, Even = 0.72, Confining = 1.42. All data are calculated from simulations. $`N_{\mathrm{min}}=8`$ for all the curves with all R values greater than 0.999.

Figure 7: $`\mathrm{\Gamma }`$ vs. $`N`$ in $`d=3`$ subject to confining boundary conditions; all data are calculated from simulations.


text:
# XMM-Newton search for hot gas in the dwarf galaxy IC 2574

## 1. Introduction

According to the standard model the interstellar medium of dwarf galaxies is thought to be strongly shaped by stellar evolution. Supernovae and/or stellar winds produce holes and bubbles in the interstellar medium of their host galaxies. The linear extent of these structures reach $`1\mathrm{kpc}`$ sizes. To illustrate this, Fig. 1 shows the H i distribution of IC 2574 measured by the VLA. It is very likely that hot gas — produced by stellar activity — is expelled into the halo of the galaxy because the gravitational potential of low–mass dwarf galaxies is very shallow. Therefore, we expect to find hot coronal gas in the vicinity of the galaxy body. In the case of IC 2574 these hypothetical plasma structures are expected on a tens–of–arcmin scale. Henceforward, the XMM–Newton satellite with its 30 FOV and angular resolution of 14<sup>′′</sup> (half energy width) is the ideal instrument to detect coronal gas in dwarf galaxies.

## 2. Systematic effects of XMM–Newton data

The diffuse soft X–ray emission is a very faint signal in comparison to the contribution of X–ray point sources. Therefore, the reduction of the X–ray data is a crucial point.

### 2.1. Solar proton–flares

The EPIC instruments aboard XMM–Newton are affected by proton–flares originating from the Sun. These proton–flares show up as peaks in the lightcurves (total counts vs. exposure time) of the EPIC data, producing an artificial count rate across the whole FOV, which is by a factor of up to $`10`$ higher than the ’true’ X–ray signal. It is essential to flag the time intervals affected by proton–flares. For this aim, we developed an algorithm which rejects the flares on a user definable $`\sigma `$–level.

We compute the mean ($`\mu _1`$) of the lightcurve and flag the photon counts which exceed a certain threshold (depending on the chosen $`\sigma `$–level). Then the new mean ($`\mu _2`$) is calculated — which is smaller than $`\mu _1`$ — and the photons exceeding the adapted $`\sigma `$–level are flagged as well. The Iteration stops when $`\mu _1\mu _2<\sqrt{\mu _2}`$ , i.e. the statistical uncertainty of the data.

The flagged time intervals are excluded from further analysis. This is the first major step in preparing the XMM–Newton EPIC data for the investigation of diffuse soft X–ray emission.

### 2.2. Vignetting

Like all imaging X–ray telescopes the XMM–Newton EPIC instruments show the effect of vignetting. This is the reduction of effective area which depends on the photon energy and off–axis angle. The effect is clearly visible as a gradual decrease of sensitivity towards the edges of the FOV. It is possible to correct for this effect by calculating a so–called exposure map. Using the SAS 5.3.3 expmap task results in exposure maps which are inconsistent with the observational data. This is exemplified in Fig. 2. The SAS exposure maps lead to an over–correction of the data even in the center region of the FOV.

In order to correct for the vignetting we produce improved exposure maps for the EPIC MOS instruments using five deep observations ($`>400\mathrm{ks}`$ total) obtained from the XMM–Newton Science Archive. Combining the individual deep field data is sufficient to sample the full FOV and moreover, it minimizes the contribution of point sources. This approach is more confident than the expmap task because we make use of the XMM–Newton inflight performance. After the calibration of the deep field data we remove all point sources down to a flux limit of $`4.5\times 10^{15}\mathrm{erg}\mathrm{s}^1\mathrm{cm}^2`$ (in the energy range $`0.20.5\mathrm{keV}`$) using the eboxdetect and emldetect tasks. These yield so–called cheese images which show holes at the point source positions. Since the SAS calculated cut–out radii are too small, we developed software which calculates the correct radii and fills up the holes with a statistical photon noise map including the intensity normalization for each hole. After combining (i.e. adding) all ’hole filled’ images of the multiple deep pointings for each energy band, we smooth these ’merged’ exposure maps and multiply by the detector mask. The resulting exposure map is displayed in Fig. 2 (right).

## 3. Results and Outlook

The flare–filter algorithm and the improved exposure maps are applied to the calibrated XMM–Newton data of IC 2574. After filtering the lightcurves and dividing the images by the exposure maps, both MOS 1 and MOS 2 are combined to achieve a better S/N. The brightest point sources down to $`6\times 10^4\mathrm{cts}\mathrm{s}^1`$ are removed and the image is adaptively smoothed envoking csmooth of the CIAO 2.2.1 software package. The resulting image in the energy range of $`0.20.5\mathrm{keV}`$ is shown in Fig. 3.

With this technique the detection limits of the IC 2574 observation for point sources and diffuse emission are $`\mathrm{L}_\mathrm{x}1.5\times 10^{36}\mathrm{erg}\mathrm{s}^1`$ and $`\mathrm{L}_\mathrm{x}4\times 10^{37}\mathrm{erg}\mathrm{s}^1`$ respectively. It turns out that diffuse soft X–ray emission emerges from the galaxy. Since the emission is visible in a very soft energy window ($`0.20.5\mathrm{keV}`$) it is likely that the emission originates from in front of the H i distribution. Otherwise it would not be detectable due to the photoelectric absorption of the H i. However, a better S/N can be achieved when the EPIC PN instrument is included.