Exponentially Correlated Gaussians for Simulating Of Localized and Autolocalized States in Polar Media

Abstract

Localized and autolocalized states and their simplest two-electron complexes in polar media are considered in the continuum approximation. The electron-phonon interaction is taken into account in the Pekar-Fröhlich approximation. The exponentially correlated Gaussian basis is used for the calculation of the energy spectrum of two-electron systems in phonon field. Analytical expressions for effective functionals of paramagnetic centers and their simplest two-electron complexes are presented. Numerical examples are given for the calculations of the energy spectrum of localized and self-localized states in metal-ammonia solutions.

Condensons and bicondensons in one-dimensional systems

“…Calculations of the bicondenson energy associated with taking into account the direct dependence of WF on the interelectron distance for the two-center model will be carried out in another paper. The formal qualitative difference between the twocenter and the one-center model in the Gaussian basis is the presence of linear in the electronic coordinates terms in the exponents of basis functions [8].…”

“…In our work, these correlation effects will be called as the single-center and two-center ones, in accordance with the bipolaron configuration, which becomes stable as a result of taking into account correlations of the corresponding type. In 3D systems, these correlation effects play an important role, but the strongest influence is exerted by correlations associated with account of the direct dependence of the polaron wave function (WF) on the distance between electrons [7,8]. This kind of correlation effects will be called as interelectronic correlations.…”