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

Guseinov I.

CHEMICAL PHYSICS, vol.309, pp.209-213, 2005 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 309
  • Publication Date: 2005
  • Doi Number: 10.1016/j.chemphys.2004.09.009
  • Journal Name: CHEMICAL PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.209-213
  • Çanakkale Onsekiz Mart University Affiliated: No

Abstract

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.