Single-center method of calculation for clusters and molecules other than hydrides

A new single-center method is proposed for solving the one-particle Schrödinger equation for molecules other than hydrides and for clusters, based on the method of associated differential and integral equations. The higher terms of the expansion of the wave function of the electron are replaced by linear combinations of analytical functions. This reduces the system of integro-differential equations to a system of differential and algebraic equations, for which stable numerical solutions have been worked out. Calculations are given of the energy and functions of the 2s state of an oxygen atom with a displaced center.Translated from Teoreticheskaya i Éksperimental'naya Khimiya,Vol. 25, No. 1, pp. 12–20, January–February, 1989.The authors are grateful to A. G. Kochur for making available the program for the SC expansion of atomic functions, and also to V. L. Sukhorukov for discussing the results.