Computation of overlap integrals over Slater-type orbitals using auxiliary functions

Abstract

Analytical expressions through the binomial coefficients and recursive relations are derived for the expansion coefficients of overlap integrals in terms of a product of well-known auxiliary functions Ak and Bk. These formulas are especially useful for the calculation of overlap integrals for large quantum numbers. Accuracy of the computer results is satisfactory for the values of quantum numbers up to 50 and for the arbitrary values of screening constants of atomic orbitals and internuclear distances. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 199–204, 1998