Evaluation of Two-Center Exchange Integrals

Abstract

The evaluation of two‐center exchange integrals for any homonuclear molecules using Slater‐type wave functions is reduced to the solution of Poisson's equation. An expression is obtained for the exchange integrals in terms of integrals which can be evaluated analytically. In particular, all cases which arise from 2s and 2p wave functions are discussed in detail and the auxiliary integrals evaluated. The pertinent results are collected in tables, and the final result for a particular exchange integral is given explicitly.