Hybrid Integrals over Slater-Type Atomic Orbitals

Abstract

General formulas for the evaluation of two‐center hybrid integrals over Slater‐type orbitals of arbitrary integral quantum numbers $\mathrm{(nlm)}$ are developed. The development leads to a single numerical integration over quantities $\mathrm{f(r)}$ and $\mathrm{F(r)}$ , which are required for several integrals, and require only small tables of auxiliary functions for their evaluation. Formulas that are appropriate for use on an electronic computer have been given for all auxiliary functions, in which numerical differencing has been found to be negligible. Use of this approach results in a significant lowering of the time necessary for the evaluation of hybrid integrals, without loss of accuracy.