Calculation of multicentre nuclear attraction integrals over Slater-type orbitals using unsymmetrical one-range addition theorems

Guseinov I. I., Gorgun N. S., ZAİM N.

CHINESE PHYSICS B, vol.19, no.4, 2010 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 19 Issue: 4
  • Publication Date: 2010
  • Doi Number: 10.1088/1674-1056/19/4/043101
  • Journal Name: CHINESE PHYSICS B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Çanakkale Onsekiz Mart University Affiliated: Yes

Abstract

Using the unsymmetrical one-range addition theorems introduced by one of the authors with the help of complete orthonormal sets of Psi(alpha)-exponential type orbitals (alpha = 1, 0, 1, 2, ...), this paper presents the sets of series expansion relations for multicentre nuclear attraction integrals over Slater-type orbitals arising in Hartree-Fock-Roothaan equations for molecules. The final results are expressed through multicentre charge density expansion coefficients and basic integrals. The convergence of the series is tested by calculating concrete cases for arbitrary values of parameters of orbitals.