Use of addition theorems in evaluation of multicenter nuclear-attraction and electron-repulsion integrals with integer and noninteger n Slater-type orbitals


Guseinov I., Mamedov B.

THEORETICAL CHEMISTRY ACCOUNTS, vol.108, no.1, pp.21-26, 2002 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 108 Issue: 1
  • Publication Date: 2002
  • Doi Number: 10.1007/s00214-002-0341-2
  • Journal Name: THEORETICAL CHEMISTRY ACCOUNTS
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.21-26

Abstract

Multicenter integrals appearing in the Hartree-Fock-Roothaan equations for molecules are calculated using different kinds of series expansion formulas obtained from the expansions of integer and noninteger n Slater-type orbitals, in terms of V-exponential-type orbitals (where alpha = 1, 0, -1, -2,...) at a displaced center, that form complete orthonormal sets and are represented by linear combinations of integer n Slater-type orbitals. The convergence of these series is tested by calculating concrete cases. The accuracy of the results is quite high for quantum numbers, screening constants, and location of orbitals.