Exact Formulas and Their Evaluation for Slater-Type-Orbital Overlap Integrals with Large Quantum Numbers

摘要

Using the Lowdin alpha function method with a computer generated C-matrix associated with a displaced Slater type orbital, an exact formula as well as a Taylor series with exact coefficients is produced for the overlap integral over two 7 g(gamma) orbitals. It is shown how ten decimal digit accuracy is achieved throughout the entire range of parameter values. A noteworthy development is the great simplification of this overlap formula made possible by factoring out (1-t) to the 20th power by means of computer algebra. Keywords: Slater type orbital; Overlap integral; Exact formula; Reprints.