Evaluation of two-center overlap and nuclear attraction integrals over Slater-type orbitals with integer and noninteger principal quantum numbers

Abstract

A general formula has been established for the expansion of the product of two normalized associated Legendre functions centered on the nuclei a and b. This formula has been utilized for the evaluation of two-center overlap and nuclear attraction integrals over Slater-type orbitals (STOs) with integer and noninteger principal quantum numbers. The formulas given in this study for the evaluation of two-center overlap and nuclear attraction integrals show good rate of convergence and great numerical stability under wide range of quantum numbers, orbital exponents, and internuclear distances. (C) 2002 John Wiley Sons, Inc.