One-range addition theorems for Coulomb interaction potential and its derivatives


Guseinov I.

CHEMICAL PHYSICS, cilt.309, ss.209-213, 2005 (SCI İndekslerine Giren Dergi) identifier identifier

Özet

In this study, using the addition theorems for STOs obtained by the author with the help of complete orthonormal sets of psi(alpha)-ETOs (alpha = 1, 0, - 1, - 2....) a large number of one-range addition theorems for Coulomb interaction potential (CIP) and its fist and second derivatives is presented. The final results are expressed in terms of a single noncentral potential function. The addition theorems derived are especially useful for the computation of multicenter integrals over STOs occurring in the Hartree-Fock-Roothaan equations, and also in the study of electric field and electric field gradient induced at the nuclei of a molecule by its electrons. (C) 2004 Elsevier B.V. All rights reserved.