On the computation of two-center Coulomb integrals over Slater type orbitals using the Poisson equation

Gumus S.

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, vol.60, no.7, pp.477-483, 2005 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 60 Issue: 7
  • Publication Date: 2005
  • Journal Name: ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.477-483
  • Keywords: Coulomb integral, Slater type orbital, Poisson equation, overlap integral, ELECTRON-REPULSION INTEGRALS, OVERLAP INTEGRALS, ATOMIC ORBITALS, MULTICENTER INTEGRALS, MOLECULAR INTEGRALS, SYMBOLIC CALCULATION, 3-CENTER INTEGRALS, NUCLEAR-ATTRACTION, TRANSLATION METHOD, SERIES EXPANSION
  • Ondokuz Mayıs University Affiliated: No

Abstract

In this paper, a new analytical formula has been derived for the two-center Coulomb integrals over Slater type orbitals using the Poisson equation. The obtained results from constructed computer program for the presented formula have been compared with the available literature and it is seen that the efficiency of the presented algorithm for a wide range of quantum numbers, orbital exponents and internuclear distances is satisfactory.