On the computation of molecular auxiliary functions An and Bn

Abstract

The computation of molecular auxiliary functions was analyzed in the Hartree-Fock-Roothaan (HFR) approximation for moleculeswere analyzed. Ewarld's lattice theory, electromagnetic stopping theory, and other approximate methods were also evaluated. The coefficients of the translation formulas which are two-center overlap integral quantum members of infinite series were presented. It was shown that the overlap integral can be computed for large quantum numbers using auxiliary functions.