Compact variational wave functions for bound states in three-electron atomic systems

The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional Gaussoids written in the relative four-body coordinates r ₁₂, r ₁₃, r ₂₃, r ₁₄, r ₂₄, and r ₃₄. The nonlinear parameters in each basis function have been carefully optimized. Using these variational wave functions, we have determined the energies and other bound state properties for the ground 1² S-states in a number of three-electron atoms and ions. The three-electron atomic systems considered in this work include the neutral Li atom and nine positively charged lithiumlike ions: Be⁺, B²⁺, C³⁺, ..., Na⁸⁺, and Mg⁹⁺. Our variational wave functions are used to determine the hyperfine structure splitting and field shifts for some lithium-like ions. The explicit formulas of the Q ⁻¹ expansion are derived for the total energies of these three-electron systems. The article is published in the original.     

Quasiclassical approximation with the centrifugal potential excluded

We develop a modification of the WKB method (the modified quantization method, or MQM) for finding the radial wave functions. The method is based on excluding the centrifugal potential from the quasiclassical momentum and changing correspondingly the phase in the Bohr-Sommerfeld quantization condition. MQM is used to calculate the asymptotic coefficients at zero and at infinity. We use the examples of power-law and funnel potentials to show that MQM not only dramatically broadens the possibilities of studying the energy spectrum and the wave functions analytically but also ensures accuracy to within a few percent even when one calculates states with a radial quantum number n _r ∼1, provided that the angular momentum l is not too large. We also briefly discuss the possibility of generalizing MQM to the relativistic case (the spinless Salpeter equation). Zh. éksp. Teor. Fiz. 116, 511–525 (August 1999)     

Passive scalar in a large-scale velocity field

We consider advection of a passive scalar θ(t,r) by an incompressible large-scale turbulent flow. In the framework of the Kraichnan model all PDF’s (probability distribution functions) for the single-point statistics of θ and for the passive scalar difference θ(r ₁)−θ(r ₂) (for separations r ₁−r ₂ lying in the convective interval) are found. Zh. éksp. Teor. Fiz. 115, 920–939 (March 1999) Published in English in the original Russian journal. Reproduced here with stylistic changes by the Translation Editor.     

The ideal polymer chain near planar hard wall beyond the Dirichlet boundary conditions

We present a new ab initio approach to describe the statistical behavior of long ideal polymer chains near a plane hard wall. Forbidding the solid half-space to the polymer explicitly (by the use of Mayer functions) without any other requirement, we derive and solve an exact integral equation for the partition function G _D(r,r′, N) of the ideal chain consisting of N bonds with the ends fixed at the points r and r′ . The expression for G(r,r′, s) is found to be the sum of the commonly accepted Dirichlet result G _D(r,r′, N) = G ₀(r,r′, N) - G ₀(r,r”, N) , where r” is the mirror image of r′ , and a correction. Even though the correction is small for long chains, it provides a non-zero value of the monomer density at the very wall for finite chains, which is consistent with the pressure balance through the depletion layer (so-called wall or contact theorem). A significant correction to the density profile (of magnitude 1/is obtained away from the wall within one coil radius. Implications of the presented approach for other polymer-colloid problems are discussed.     

Momentum distribution and one-body density matrix in liquid3He.

Summary The momentum distributionn(k) and the one-body density matrix ρ₁(r,r' have been calculated in normal liquid³He atT=0. A variational wave function containing two-, three-body and backflow correlations has been used. The Fermi hypernetted chain technique has been employed and the elementary diagrams have been evaluated by the scaling approximation. The present estimate ofn(k) is in good agreement with the Monte Carlo data obtained with similar wave functions.n(k) and the discontinuityZ ofn(k) at the Fermi surface have been computed at several values of the density. The density dependence of the effective massm ^* has been found to be mainly due to that ofZ.     

Confinement of massless particles: Photon

Confinement of massless particles in a suitably chosen dielectric medium is considered. Light waves of selected frequencies are shown to be confined in a medium with dielectric constantε(r)=a/r−b ². A wave theoretical analysis gives equispaced frequency spectrum for the confined light, the radial dependence of its electric wave vector resembling that of hydrogen atom wave functions. In the large frequency limit an eikonal approximation of the problem gives elliptic orbits for the confined rays. Higher frequency orbits are shown to be closer to the centre of the medium than the lower frequency ones.     

On bound state computations in three- and four-electron atomic systems

A variational approach is developed for bound state calculations in three- and four-electron atomic systems. This approach can be applied to determine, in principle, an arbitrary bound state in three- and four-electron ions and atoms. Our variational wave functions are constructed from four- and five-body Gaussoids that respectively depend on six (r ₁₂, r ₁₃, r ₁₄, r ₂₃, r ₂₄, r ₃₄) and ten (r ₁₂, r ₁₃, r ₁₄, r ₁₅, r ₂₃, r ₂₄, r ₂₅, r ₃₄, r ₃₅ and r ₄₅) relative coordinates. The approach allows operating with the more than one electron spin functions. In particular, the trial wave functions for the ¹ S states in four-electron atomic systems include the two independent spin functions χ₁ = αβαβ + βαβα − βααβ − αββα and χ₂ = 2ααββ + 2ββαα − βααβ − αββα − βαβα − αβαβ. We also discuss the construction of variational wave functions for the excited 2³ S states in four- electron atomic systems.     

Kinetic analysis of the ionization ratio effects on a three‐species plasma

In partially ionized plasmas, the energy transferred to electrically charged species by the electromagnetic field can be partly channelized to the population of neutrals, due to interspecies collisional processes. Depending on the relative density of neutrals, these effects may govern the collective plasma dynamics by drastically modifying particle dynamics and energy‐transport processes with respect to the fully ionized plasma‐approximation models. In this work, the influence of the ionization ratio r_i on a partially ionized plasma is analysed by means of a three‐species one‐dimensional kinetic model to compute transient and steady state velocity‐dependent distribution functions. The conservative collision operators accounting for charge–charge and charge–neutral interactions allow studying several plasma scenarios with the same entire number of particles per unit of volume but for an increasing r_i parameter, in the presence of a modulated signal‐like electric field. For a sequence of plasma scenarios of fixed r_i, ranging from typical weakly ionized to highly ionized plasma values r_i ～ 10^?7–10^?4, the mass species flows are examined. These flows behave linearly with respect to r_i up to a value r_i ? 10^?5 from which the quasi‐linear dependence is critically altered. The convection–diffusion equations are solved with the semianalytical Propagator Integral Method, which behaves well to deal with conservative operators, density, and field discontinuities, allowing for the use of collision terms of disparate time and spatial characteristic scales. The results can be relevant to a wide class of plasma systems and to analyse the ionization ratio effects on transport coefficients.     

The cluster expansion for potentials with exponential fall-off

Continuing the work of a previous paper, the Glimm-Jaffe-Spencer cluster expansion from constructive quantum field theory is adapted to treat quantum statistical mechanical systems of particles interacting by potentials that fall off exponentially at large distance. The HamiltonianH ₀+V need be stable in the extended sense thatH ₀+4V+BN0 for someB. In this situation, with a mild technical condition on the potentials, the cluster expansion converges and the infinite volume limit of the correlation functions exists, at low enough density. These infinite volume correlation functions cluster exponentially. A natural system included in the present treatment is that of matter with ther ^–1 potential replaced bye ^–ar/r. The Hamiltonian is stable, but the system would collapse in the absence of the exclusion principle—the potential is unstable. Therefore this system cannot be handled by the classic work of Ginibre, which requires stable potentials.This work was supported in part by NSF Grant MPS 75-10751Michigan Junior Fellow     

New explicit nonperiodic solutions of the homogeneous wave equation

We exhibit a newansatz for the solution of the homogeneous three-dimensional time-dependent wave equation in spherical coordinates of the form Φ(r,t)=Y(θ, φ)(I(r)+G(g)), whereg ≡ct/r. FunctionG(g) has explicit solution in terms of three independent nonperiodic functionss _ℓ,t _ℓ,u _ℓ (s _ℓ andt _ℓ are related to the associated Legendre functions of the first and second kinds).G(g) is nonperiodic and may be cast as a superposition of incoming and outgoing waves. To obtainG(g), we solved a nonhomogeneous associated Legendre equation (this solution, to our knowledge, is also new).G(g) may prove useful in many microscopic and macroscopic problems, representable by homogeneous wave equations.     

Unification,KK-thresholds and the top Yukawa coupling in F-theory GUTs

In a class of F-theory SU(5) GUTs the low energy chiral mass spectrum is obtained from rank one fermion mass textures with a hierarchical structure organized by U(1) symmetries embedded in the exceptional E ₈ group. In these theories chiral fields reside on matter ‘curves’ and the tree-level masses are computed from integrals of overlapping wave functions of the particles at the triple intersection points. This calculation requires knowledge of the exact form of the wave functions. In this work we propose a way to obtain a reliable estimate of the various quantities which determine the strength of the Yukawa couplings. We use previous analysis of KK-threshold effects to determine the (ratios of) heavy mass scales of the theory which are involved in the normalization of the wave functions. We consider similar effects from the chiral spectrum of these models and discuss possible constraints on the emerging matter content. In this approach, we find that the Yukawa couplings can be determined solely from the U(1) charges of the states in the ‘intersection’ and the torsion which is a topological invariant quantity. We apply the results to a viable SU(5) model with minimal spectrum which satisfies all the constraints imposed by our analysis. We use renormalization group analysis to estimate the top and bottom masses and find that they are in agreement with the experimental values.     

幂函数叠加势的径向薛定谔方程的解析解

研究多种正幂势函数与逆幂势函数紧密耦合条件下薛定谔径向方程解析解的求解方法.对势函数为V（r）=α₁r⁸＋α₂r³+α₃r²+β₃r^-1＋β₂r^-3＋β₁r^-4的径向薛定谔方程存在解析解的条件以及精确的解析解进行了研究. 根据量子系统波函数必须满足单值、有界和连续的标准条件,首先求出径向坐标r→∞以及r→0时的渐近解,然后采用非正则奇点邻域附近的波函数级数解法与求得的渐近解相结合,通过幂级数系数比较法得到径向薛定谔方程在势函数系数紧密耦合条件下的一系列定态波函数解析解以及相应的能级结构,并作适当讨论与结论. 关键词： 级数解法 幂势函数 径向波函数 渐近解     

Bloch enhancement of electric field gradient in Fe and Cu host alloys

The Bloch enhancement factor α(k _f ) of the electric field gradient has been evaluated for the half-filledd-core Fe host metal and completely filledd-core Cu host metal in single orthogonalized plane wave (OPW) approximation. For this purpose the radially-dependent antishielding factors,γ(r) have been calculated in non-orthogonal Hartree-Fock perturbation theory (NHFPT). The results show that the contributions of antishielding to α(k _f ) from the plane wave-plane wave part and the core part of the OPW state are individually large but opposite in sign and thereby lead to partial cancellation. The net effect of antishielding on α(k _f ) is found to be − 5.6% in Fe and 14% in Cu.     

Heterodyne coincidence spectroscopy

A new type of light-scattering experiment, which should measure directly the triple static structure factor S ⁽³⁾ (k, q) of a fluid, is proposed. S ⁽³⁾(k, q) is the full spatial Fourier transform of the equilibrium triplet distribution function g ⁽³⁾(r ₁, r ₂, r ₃). The experiment may also be used to study dynamic correlation functions of the form <a_k (t)a_q (t′)a_k_q(t″)> (where a_k () is the kth spatial Fourier component of the density), thereby giving new information on mode-mode coupling. The method obtains its information from triple correlations in the arrival of scattered photons at three detectors. The detectors must be operated in the heterodyne mode (i.e. with a local oscillator); the scattering volume must be much larger than the volume over which molecular positions are correlated. Comparison is made with previous analyses of other multi-detector experiments.     

Particle spectrum and geometrical symmetry

The spectrum of unstable particles is studied on a model meeting the requirement of geometrical symmetry expressed by the restricted Lorentz groupL _r, which is represented by an unstable model particle described by the invariant tensor or spintensor of the groupL _r satisfying the Klein-Gordon equation. The problem of the spectrum of model particles is formulated and treated as a certain eigenvalue problem invariant with regard toL _r. The calculated spectrum of the reduced levels mass/width of the model particles is spin independent, agrees with the observed spectrum of resonances and shows that the model employed represents certain laws manifesting themselves in the observed spectrum of unstable particles.In conclusion the author would like to thank Dr. J. Fischer for fruitful discussions on this work and Dr. K. Kunc for performing some numerical computations on the computer.     

Sum rules for Sαβ(k,ω) for two diffusing species

Starting from the Smoluchowski equation without hydrodynamic interactions for two species of spherical diffusing particles, sum rules are derived here for the first three moments of S_αβ(k,ω), i.e., for the initial value of the first, second and third time-derivatives of F_αβ(k, t) (the time-dependent correlations between the fluctuations in the local concentration of diffusing particles of species α and β). These sum rules are written in terms of the potential of interaction u_αβ(r) between the diffusing particles and the two- and three-particles distribution functions. This derivation is motivated by its potential use in the study of counterion effects on the diffusion of highly charged colloidal particles. Thus, we propose to approximate the memory function involved in the time evolution equation for F_αβ(k, t by a two-parameter model, with its (k-dependent) parameters being determined by the sum rules derived here. This procedure, along with Kirkwood's superposition approximation, reduces the dynamical problem to the knowledge of the radial distribution functions g_αβ(r).     

Second virial coefficient in one dimension as a function of asymptotic quantities

A result from Dodd and Gibbs (J. Math. Phys., 15, 41 (1974)) for the second virial coefficient of particles in one dimension, subject to delta-function interactions, has been obtained by direct integration of the wave functions. It is shown that this result can be obtained from a phase shift formalism, if one also includes the contribution of oscillating terms. The result is important in work to follow, for the third virial coefficient, for which a similar formalism is being developed. We examine a number of fine points in the quantum mechanical formalisms.     

Dynamical coupling in the differential equations approach to atom-diatom exchange reactions

The atomic exchange reaction A + BC → AB + C is investigated quantum mechanically employing a coupled differential equations approach. The relative motion in reactant and product channels is described in the common coordinate R ₃ (the AC nuclear separation) and is developed in three-dimensional space. The total wave functions of the system are expressed as a superposition of valence bond electronic states of the initial (A, BC) and final (AB, C) configurations, with the coefficients describing the relative and internal (vibrational, rotational) nuclear motions. Choosing convenient trial functions with the appropriate boundary conditions and using the Kohn variational principle, a set of differential (rather than the usual integro-differential) equations is obtained for the relative motion wave functions in R ₃. The potential matrix elements turn out to be dynamical in that they depend on the initial k ₁ and final k ₂ wave vectors. Two-state coupled channel calculations of the differential and integral cross sections for the isotopic species D + H₂, H + H₂ and D + D₂ are presented for collision energies up to 0·8 eV.     

Fermion tunnels of higher-dimensional anti-de Sitter Schwarzschild black hole and its corrected entropy

Applying the method beyond semiclassical approximation, fermion tunneling from higher-dimensional anti-de Sitter Schwarzschild black hole is researched. In our work, the “tortoise” coordinate transformation is introduced to simplify Dirac equation, so that the equation proves that only the (r−t) sector is important to our research. Because we only need to study the (r−t) sector, the Dirac equation is decomposed into several pairs of equations spontaneously, and we then prove the components of wave functions are proportional to each other in every pair of equations. Therefore, the suitable action forms of the wave functions are obtained, and finally the correctional Hawking temperature and entropy can be determined via the method beyond semiclassical approximation.     

Viscous compressible hydrodynamics at planes,spheres and cylinders with finite surface slip

We consider the linearized time-dependent Navier-Stokes equation including finite compressibility and viscosity. We first constitute the Green's function, from which we derive the flow profiles and response functions for a plane, a sphere and a cylinder for arbitrary surface slip length. For high driving frequency the flow pattern is dominated by the diffusion of vorticity and compression, for low frequency compression propagates in the form of sound waves which are exponentially damped at a screening length larger than the sound wave length. The crossover between the diffusive and propagative compression regimes occurs at the fluid's intrinsic frequency w \omega ∼ c ² r₀ \rho_{0}^{}/h \eta , with c the speed of sound, r₀ \rho_{0}^{} the fluid density and h \eta the viscosity. In the propagative regime the hydrodynamic response function of spheres and cylinders exhibits a high-frequency resonance when the particle size is of the order of the sound wave length. A distinct low-frequency resonance occurs at the boundary between the propagative and diffusive regimes. Those resonant features should be detectable experimentally by tracking the diffusion of particles, as well as by measuring the fluctuation spectrum or the response spectrum of trapped particles. Since the response function depends sensitively on the slip length, in principle the slip length can be deduced from an experimentally measured response function.