Approximate solution of the Percus-Yevick equation for a binary mixture of hard spheres with non-additive diameters

We present an approximate solution of the Percus-Yevick integral equation for a binary mixture of hard spheres with non-additive diameters. Defining R_ij the distance of closest approach between particles of species i and j by R ₁₂ = ½(R ₁₁ + R ₂₂) + α, we obtain a closed set of equations for the direct correlation functions c_ij (r) when 0 < α ? min [½(R ₂₂ - R ₁₁), ½R ₁₁]. Our expressions for c_ii (r), and for c ₁₂(r) in the range 0 < r ? ½[R ₂₂ - R ₁₁] - α, agree with those previously obtained by Lebowitz and Zomick.     

Calculation of the radial distribution function of hard-sphere mixtures in the Percus-Yevick approximation

A formulation is given which permits the rapid mechanical computation of the three radial distribution functions g_ij (r) of a binary hard-sphere mixture to any distance r, in the Percus-Yevick (P-Y) approximation. The consistency of the P-Y equation of state obtained by various methods is discussed.     

Padé approximation methods applied to the intermolecular force series

The H(1s)-H⁺, He-He, H(1s)-H(1s) and H(1s)-H(2s) interactions are considered as model systems for investigating the use of the Padé approximation method in summing the R ^-1 intermolecular force series. Various Padé approximants and partial sums of the R ^-1 expansions of the second-order Coulomb interaction energies are compared with the corresponding non-expanded results for each interaction. The computations are based on Unsöld's average energy approximation and on exact results for the H(1s)-H interaction. The results indicate that the Padé approximation method is a simple, useful way to remove some of the difficulties associated with the slow rate of convergence of the R ^-1 force series but that it does not alleviate the problems associated with the asymptotic divergent nature of the series. The results for the H(1s)-H⁺ interaction illustrate a possible difficulty in using Unsöld's method in the calculation of interaction energies.     

Class two analogue of T. Y. Thomas's theorem and different types of embeddings of static spherically symmetric space-times

A Riemannian space of embedding class two is characterised by two symmetric tensors a _ij , b _ij and a vector s_i, satisfying the equations of Gauss, Codazzi and Ricci. It is proved that the Gauss equations together with one set of Codazzi equations imply the other set of Codazzi equations and the Ricci equations, provided that the matrix of the tensor b _ij (or a _ij ) is nonsingular. (The class m generalisation of the result has also been suggested). The result so proved has further been utilized in finding explicitly the a _ij 's and b _ij 's in the case of the static spherically symmetric line element. It is further indicated that the a _ij 's and b _ij 's so obtained are responsible for the different types of embeddings of the spacetime considered.     

An approach to radially symmetrical solutions of the sine-Gordon equation

The solution φ(r, t) of the radially symmetric sine-Gordon equation is considered in three and two spatial dimensions for initial curves, analogous to a 2π-kink, in the expanding and in the shrinking phase, for R(t)j? R(0). It is shown that the parameterization φ(r, t) = 4 arcian exp[γ(r?R(0)] + x(r, t), where R(t) describes the exact propagation of the maximum of φ,(r, t), is suitable. Using an appoximate differential equation, recently given for the propagation of the solitary ring wave, a rough analytic approximation for the correction function x(r = R(t), t) is found and tested numerically. A relationship between the fluctuations in x(r = R(t), t) and those in $\text{R}\text{?}\text{(t), t)}\text{and}\text{R(t)}$ explains why the solitary wave is almost stable. From x(r = R(t), t) and the supposition x(1, t) ≈ x(∞, t) ≈ 0 an assymetry in φ_r(r, t) with respect to r = R(t) is predicted. It also exhibits fluctuations corresponding to those in x(r = R(t), t). The condition for validity of this approximation apparently is also a limit for the stability of the solitary ring wave.     

Ferromagnetism of the electron gas

The ground-state energy of the ferromagnetic electron gas is calculated for the relative polarizationζ=0−1 and the interelectron separationr _s =5−12. The method consists in describing the electron gas approximately by a quadratic boson Hamiltonian, and contains the random-phase approximation as a special case. Numerical studies show that in both the random-phase and the present approximations the paramagnetic state has the lowest energy: the energy increases withζ for all values ofr _s considered. In the present approximation instabilities are found to occur forr _s above a critical value, due to exchange processes of finite momentum transfers. Forζ=0 this critical value ofr _s is 9.4; it decreases with increasingζ. However, the fully-polarized state (ζ=1), which lies above the rest, is always stable. The conclusions are as follows: (1) Forr _s <9.4 the electron gas is paramagnetic. (2) Atr _s =9.4 it goes over to the fully-polarized ferromagnetic state. (3) This phase transition requires an energy absorption of 0.03 rydberg per electron. (4) The fully-polarized state is not obtainable as the limitζ→1.     

Time independent description of thet(d,n)α fusion reaction in the presence of a muon

We describe the (α n μ)—(d t μ) continuum above and below thed+(t μ)₁ s threshold using theR-matrix formalism. The continuum is explicitly constructed in an adiabatic approximation, and the asymptotic phase shifts and amplitudes in all channels are obtained. The energy eigenstates are used to compute the fusion reaction cross section for in-flightd+(t μ) fusion, and fusion reaction rates involving transitions from thed+(t μ)₁ s continuum to be below threshold continuum states.     

Charge overlap effects dependence on the nature of the interaction

The He-He, He-H(1s), H(1s)-H(1s) and H(1s)-H(2s) interactions are considered as model systems for studying how charge overlap effects in second-order dispersion energies vary as a function of the nature of the interacting species. The non-expanded second-order energy and the corresponding multipole R ^-1 expansions, through all powers of R ^-1, are obtained for each interaction using Unsöld's average energy approximation. The results are used to discuss the limitations of the usefulness of the R ^-1 expansions.     

Ab initio calculations for propyne and the hydrogen bonded complex NH H C C CH 3 3

The hydrogen-bonded cluster NH₃ …H—C≡C—CH₃ has been investigated by means of the coupled electron pair approximation, making use of a basis set of 198 contracted Gaussian-type orbitals. The calculated equilibrium structure is r _1^e (N—H) = 1?0127 Å, α_e(∠HN…H) = 112?32°, R _1^e (N…H) = 2?3593 Å, r _2^e (acetylenic C—H) = 1?0690 Å, R _2^e (C≡C) = 1?2078 Å, R _3^e (C—C) = 1?4711 Å, r _3^e (C—H) = 1?0894 Å and β_e(∠CCH) = 110?50°. The recommended equilibrium dissociation energy is D _e = 12?4±0?5 kJ mol^-1 and the calculated equilibrium dipole moment is μ_e = – 1?468 D, with the positive end of the dipole at the ammonia protons. Harmonic wavenumbers and absolute infrared intensities for the totally symmetric modes are calculated. Compared with free propyne the acetylenic CH stretching vibration experiences a bathochromic shift of 93 cm^-1 and an intensity enhancement by a factor of 5?5.     

Spatial structure and stability based on random walks

A general expression for a recursion formula which describes a random walk with coupled modes is given. In this system, the random walker is specified by the jumping probabilities P⁺ and P^– which depend on the modes. The transition probability between the modes is expressed by a jumping probabilityR ^(ij) (orr _ij). With the aid of this recursion formula, spatial structures of the steady state of a coupled random walk are studied. By introducing a Liapunov function and entropy, it is shown that the stability condition for the present system can be expressed as the principle of the extremum entropy production.On leave of absence from Tohoku University, Department of Applied Science, Faculty of Engineering, Sendai, 980 Japan.     

The structure of concentrated NiCl2 aqueous solutions: what is molecular simulation revealing about the neutron scattering methodologies?

An analysis is made of adequacy and limitations of the neutron weighted ion distribution function for the determination of the hydration ion structure in hydrothermal solutions. Our analysis indicates that the coordination number based on the O—Ni²⁺ interactions is unambiguously defined by the first peak of the neutron weighted cation distribution function G _Ni(r), but that the corresponding H—Ni⁺² and H—Cl^? coordination numbers may be ill-defined due to the occurrence of Ni⁺²-Cl^? ion pairing. For the system considered in this work, this effect contributes about 1.5 units to the H—Ni^?2 and 0.85 units to the H—Cl^? coordination numbers, respectively, for a 3.9 M NiCl₂ aqueous solution under ambient conditions. A comparison under ambient conditions between the most reliable NDIS data on Ni²⁺ hydration and our simulation results suggests that the present intermolecular potential models underestimate the O-Ni⁺² coordination numbers by about 1.5 units, and it might indicate the need for a reparametrization of the current ion-water intermolecular potentials. The hydration structure exhibits practically no temperature dependence for the isochore studied (1.356 g cm^?3) and composition. The Ni⁺²-Cl^? ion pair formation appears to affect the location of the shoulder in the neutron weighted distribution functions G _Ni(r) and G _Cl(r), although it does not affect the magnitude of the ion—water coordination.     

Effects of linking chain length and magnetic field on the kinetics of photoprocesses in covalently bonded porphyrin—viologen dyads

The formation and decay kinetics of chain linked triplet radical pairs derived from photo-induced electron transfer reactions in a series of 21 zinc porphyrin-flexible spacer-viologen (ZnP-Sp _n -Vi²⁺) dyads containing 2–138 atoms (n) in the spacer, have been examined by nanosecond laser flash photolysis techniques in an external magnetic field. In non-viscous polar solvents (acetone and CHCl₃ plus CH₃OH = 1:1 v/v), the effect of the spacer length on the rate constant of forward electron transfer can be described by the equation: k _et = k ⁰ _et(n + 6)^?1.5, with k ⁰ _et = 3 × 10¹⁰ s^?1 and 1.2 × 10¹⁰ s^?1 for electron transfer from the singlet and triplet states of ZnP, respectively. In zero magnetic field, the value of the triplet radical pair recombination rate constant, k _r(0) = 0.7 × 10⁶-8 × 10⁶ s^?1, is significantly smaller than k _et. The dependence of k _r(0) on n has an extremum with the maximum near n = 20. In a strong magnetic field (B = 0.21 T), significant retardation of triplet radical pair recombination is observed. In strong magnetic fields the effect of the chain length on triplet radical pair recombination rates is rather small and k _r(B) may vary in the range 0.3 × 10⁶-1 × 10⁷ s^?1. The phenomena observed are discussed in terms of the interplay of molecular and spin dynamics in the limits of slow and fast encounters, taking into account the exchange-interaction.     

Thermodynamics of an interacting Fermi system in the static fluctuation approximation

We suggest a new method of calculation of the equilibrium correlation functions of an arbitrary order for the interacting Fermi-gas model in the framework of the static fluctuation approximation method. This method based only on a single and controllable approximation allows obtaining the so-called far-distance equations. These equations connecting the quantum states of a Fermi particle with variables of the local field operator contain all necessary information related to the calculation of the desired correlation functions and basic thermodynamic parameters of the many-body system. The basic expressions for the mean energy and heat capacity for the electron gas at low temperatures in the high-density limit were obtained. All expressions are given in the units of r _s , where r _s determines the ratio of a mean distance between electrons to the Bohr radius a ₀. In these expressions, we calculate terms of the respective order r _s and r _s ². It is also shown that the static fluctuation approximation allows finding the terms related to higher orders of the decomposition with respect to the parameter r _s .     

Does the Principle of Equivalence Prohibit Trapped Surfaces from Forming in the General Relativistic Collapse Process?

It has recently been shown that time-like spherical collapse of a physical fluid in General Relativity does not permit formation of trapped surfaces. This result followed from the fact that the formation of a trapped surface in a physical fluid would cause the time-like world lines of the collapsing fluid to become null at the would-be trapped surface, thus violating the Principle of Equivalence in General Theory of Relativity (GTR). For the case of the spherical collapse of a physical fluid, the no trapped surface condition 2GM(r, t)/R(r, t) c ²<1 was found to be required to be satisfied in all regions of spacetime, where R(r, t) is the invariant circumference variable, r is a co-moving radial coordinate and M(r, t) is the gravitational mass confined within the radius r. The above result was obtained by treating the problem from the viewpoint of an internal co-moving observer at radius r. The boundary of the fluid at r _s=R _s(r _s, t) must also behave in a similar manner, and an external stationary observer should be able to obtain a similar no trapped surface relationship. Accordingly, we generalize this analysis by studying the problem of a time-like collapsing radiating plasma from the point of view of the exterior stationary observer. We find the Principle of Equivalence implies that the physical surface surrounding the plasma must obey 1/(1+z _s)>0, where z _s is the surface red shift seen by a zero-angular momentum observer. When this condition is applied to the first integral of the time-time component of the Einstein equation, it leads to the no trapped surface condition 2GM(r _s, t)/R(r _s, t) c ²<1 consistent with the condition obtained above for the interior co-moving metric. The Principle of Equivalence enforces the no trapped surface condition by constraining the physics of the general relativistic radiation transfer process in a manner that requires it to establish and maintain an Eddington limited secular equilibrium on the dynamics of the collapsing radiating surface so as to always keep the physical surface of the collapsing object outside of its Schwarzschild radius. The important physical implication of the no trapped surface condition is that galactic black hole candidates GBHC do not possess event horizons and hence do possess intrinsic magnetic fields. In this context the spectral characteristics of galactic black hole candidates offer strong evidence that their central nuclei are highly red-shifted Magnetospheric Eternally Collapsing Objects (MECO) within the framework of General Relativity.     

Some perturbation calculations for 1s2p, 1s 22p,and 1s 22s

The Dalgarno interchange theorem is used, together with the U function approach, to evaluate the first order perturbation corrections to <r ₁ ^-1+r ₂ ^-1> and <r ₁ + r ₂> for the two-electron states 1s2p ¹ P and 1s2p ³ P. The results for <r ₁ + r ₂> are extended by using a screening approximation, and are compared with the results of accurate variational calculations. The first order perturbation correction to spin-weighted expectation values of type <ΣV(r_j )s_zj > is given for the three-electron states 1s ²2p ² P and 1s ²2s ² S. The case V(r_j ) = r _j ^-1 is treated in detail.     

Calculation of distribution functions for two-component rigid-sphere molecules of a fluid

Analytical expressions are derived and a computational algorithm and program for calculating distribution functions of rigid spheres g _ij (r) necessary for calculations of the thermodynamic parameters of a binary fluid mixture are developed in the context of perturbation theory using the procedure based on the inversion of the Laplace transform for functions rg _ij (r) obtained from the Percus–Yevick equation.     

Microwave absorption in high-T c superconductors at high magnetic fields

In the mixed state of superconductors (H _c1?H?H _c2) the penetration of microwaves is governed by both, complex conductivity σ(T) and driven oscillation of vortices. In this paper, we show that an effective microwave conductivity can be derived and used to fit the field dependences of the surface resistanceR _s. The fit parameter is the upper critical field. Measurements on single crystals YBa₂Cu₃O_7-δ were made in magnetic fields (H∥c) up to 2.25 T, and in the temperature range from 70–100 K. The critical temperature for mean field superconductivity appears to be 89.3 K, while the apparent onset in the curve ofR _s(T) appears at about 92 K. The magnetic dependences ofR _s clearly demonstrate that one can separate the regions of mean field superconductivity from the region of fluctuations.     

Asymptotics of the spectrum and the Selberg zeta function on the space of Riemann surfaces

LetZ(s, R) be the Selberg zeta function of a compact Riemann surfaceR. We study the behavior ofZ(s, R) asR tends to infinity in the moduli space of stable curves. The main result is an estimate forZ(s, R) valid fors in a neighborhood, depending only on the genus, ofs=1. Our analysis gives an alternate proof of the Belavin-Knizhnik double pole result, [5].Partially supported by the National Science Foundation and the Institute for Physical Science and Technology, University of Maryland, College Park, MD, USA     

Andreev-Lifshitz supersolid revisited for a few electrons on a square lattice. I

In 1969, Andreev and Lifshitz have conjectured the existence of a supersolid phase taking place at zero temperature between the quantum liquid and the solid. In this and a succeeding paper, we re-visit this issue for a few polarized electrons (spinless fermions) interacting via a U/r Coulomb repulsion on a two dimensional L×L square lattice with periodic boundary conditions and nearest neighbor hopping t. This paper is restricted to the magic number of particles N = 4 for which a square Wigner molecule is formed when U increases and to the size L = 6 suitable for exact numerical diagonalizations. When the Coulomb energy to kinetic energy ratio r _s = UL/(2t ) reaches a value r _s ^F ≈ 10, there is a level crossing between ground states of different momenta. Above r _s ^F, the mesoscopic crystallization proceeds through an intermediate regime ( r _s ^F < r _s < r _s ^W ≈ 28) where unpaired fermions with a reduced Fermi energy co-exist with a strongly paired, nearly solid assembly. We suggest that this is the mesoscopic trace of the supersolid proposed by Andreev and Lifshitz. When a random substrate is included, the level crossing at r _s ^F is avoided and gives rise to a lower threshold r _s ^F(W) < r _s ^F where two usual approximations break down: the Wigner surmise for the distribution of the first energy excitation and the Hartree-Fock approximation for the ground state. Received 21 June 2002 Published online 14 February 2003 RID="a" ID="a"e-mail: jpichard@cea.fr