PHYSICS AND MATHEMATICS

Two-center overlap integrals - it is simply

M. A. Baranov

Altai State Technical University

Abstract: Integrals on space of functions dependent on radiuses-vectors drawn from two given centers in any point are key concept of physical chemistry. Here the scheme is offered which allows at required precision execute numerical integration of two-centered functions without of their decomposition in series, resorting to recurrent relations and to other approached methods. In case of simple functions the scheme allows execute their integration analytically.

Keywords: atom, electronic shells, overlapping, interaction.