Asymptotic behavior of energy band associated with a negative energy level

The mathematical foundation of the tight binding approximation is given. If ₀ is a negative energy level of a real potentialq, then there exists an energy band for a one-dimensional chain with period 2T of the same atoms which lies near ₀. We study this band whenT tends to infinity.On leave of absence from the Department of Physics, Leningrad State University, Leningrad, USSR.     

One-dimensional harmonic lattice caricature of hydrodynamics: Second approximation

The long-time behavior of an infinite chain of coupled harmonic oscillators is studied. In addition to a limiting hydrodynamic (Euler-type) equation, the next approximation is investigated. The corresponding equation is derived.     

Surface properties of finite classical Coulomb systems: Debye-Hückel approximation and computer simulations

We report analytical and numerical studies of surface correlations in finite, homogeneously polarizable, classical Coulomb systems placed in an insulating or conducting environment. Their purpose is to understand the phenomenological, shape-dependent laws of electrostatics, from the point of view of statistical mechanics; we focus on the knowledge of the dielectric susceptibility of the system, a quantity proportional to the equilibrium fluctuation of the system's instantaneous polarization per unit volume. This goal has been achieved for a system in a conducting state. The picture is that the shape-dependent part of the susceptibilities results from the action of unbounded observables (the second moments of the instantaneous polarization of the system) on long-range surface correlations and that the relations of electrostatics are verified by means of shape-dependent thermodynamic limits. This picture is supported (i) by exact solutions and asymptotic analysis of the Debye-Hückel approximation of multicomponent plasmas in disks and spheres with insulating and conducting environment and also in ellipses in a vacuum, and (ii) by computer simulations of a one-component plasma in a disk with different environments, notably a conducting environment with permeable and impermeable wall. These observations have revealed for the first time the reason why the susceptibility of a conducting disk in a conductor with impermeable walls diverges linearly with the radius of the disk: this is due to the occurrence of long-range radial correlations in the conductor. These findings are quantitatively interpreted in terms of a novel canonical Debye-Huckel approximation as contrasted to the ordinary grand canonical version. Lastly a fresh look at the problem of the surface correlations of a conductor in a vacuum, which places the observer close to the surface of the conductor but in the vacuum, is presented and applied to the disk, the ellipse, the cylinder, the sphere, and the wedge.     

Ab initio calculations of small hydrides including electron correlation

Five different structures of CH₅ ⁺ and one structure of CH₅ ^– are calculated using a gaussian basis both in the SCF approximation and with the inclusion of electron correlation in the independent electron pair approximation (IEPA). While on SCF level the C _sstructure of CH₅ ⁺ has to lowest energy, the energy difference between the C _sand C _2vstructures becomes negligible if correlation is included. In contrast to this the approach of a proton to CH₄ at large and intermediate distances is most favorable towards a corner of the CH₄ tetrahedron which means a structure. The decomposition of CH₅ ⁺ into CH₃ ⁺ and H₂ requires 20kcal/mol on SCF level and 40 kcal/mol if correlation is included.     

A comparative quantum-chemical analysis of electronic structures and spectroscopic parameters of cycloalkanes and cyclopolysilanes

A comparative quantum-chemical analysis of the electronic structures and spectroscopic parameters of the cycloalkanes C₃H₆, C₄H₈, C₅H₁₀, and C₆H₁₂ and their silicon analogs Si₃H₆, Si₄H₈, Si₅H₁₀ and Si₆H₁₂ was performed in the framework of the SCF MO LCAO method in the INDO approximation. Qualitative interpretation of “abnormal” ionization potentials and energies of electronic absorption spectra of cyclopolysilanes has been given. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1105–1108, June, 1997.     

Schrödinger Equation Solutions for the Central Field Power Potential Energy I. V(r) = V 0(r/a 0)2ν−2, ν ≥ 1

The solution of a generalized non-relativistic Schrödinger equation with radial potential energy V(r)=V ₀(r/a ₀)^2–2 is presented. After reviewing the general properties of the radial ordinary differential equation, power series solutions are developed. The Green's function is constructed, its trace and the trace of its first iteration are calculated, and the ability of the traces to provide upper and lower bounds for the ground eigenvalue is examined. In addition, WKB-like solutions for the eigenvalues and eigenfunctions are derived. The approximation method yields valid eigenvalues for large quantum numbers (Rydberg states).     

Calculations of van der Waals interaction energies for Al, Cr, Fe, and Ir acetylacetonate crystals

Experimental data have been analyzed and interpreted for four volatile acetylacetonates of trivalent metals Al, Cr, Fe, and Ir. The crystal lattice energies were calculated by the atom-atom potential method. The lattice energies obtained by using the Buckingham potential are in better agreement with the sublimation heats of these metal complexes than those calculated from the Lennard-Jones potential. The experimental dependences of vapor pressure for the complexes are in satisfactory agreement with the values obtained from the calculated lattice energies and entropies of crystal-gas transitions.     

ALTERNATION THEORY IN APPROXIMATION BY POLYNOMIALS HAVING BOUNDED COEFFICIENTS

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Massively time-parallel,approximate simulation of loss queueing systems

A time-parallel simulation obtains parallelism by partitioning the time domain of the simulation. An approximate time-parallel simulation algorithm named GG1K is developed for acyclic networks of loss FCFSG/G/1/K queues. The GG1K algorithm requires two phases. In the first phase, a similar system (i.e. aG/G/1/ queue) is simulated using the GLM algorithm. Then the resultant trajectory is transformed into an approximateG/G/1/K trajectory in the second phase. The closeness of the approximation is investigated theoretically and experimentally. Our results show that the approximation is highly accurate except whenK is very small (e.g. 5) in certain models. The algorithm exploits unbounded parallelism and can achieve near-linear speedup when the number of arrivals simulated is sufficiently large.