Use of Cartesian coordinates in evaluation of multicenter multielectron integrals over slater type orbitals and their derivatives

Guseinov I. I.

JOURNAL OF MATHEMATICAL CHEMISTRY, vol.43, no.2, pp.427-434, 2008 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 43 Issue: 2
  • Publication Date: 2008
  • Doi Number: 10.1007/s10910-006-9205-7
  • Journal Name: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.427-434
  • Çanakkale Onsekiz Mart University Affiliated: No

Abstract

Using addition theorems for interaction potentials and Slater type orbitals (STOs) obtained by the author, and the Cartesian expressions through the binomial coefficients for complex and real regular solid spherical harmonics (RSSH) and their derivatives presented in this study, the series expansion formulas for multicenter multielectron integrals of arbitrary Coulomb and Yukawa like central and noncentral interaction potentials and their first and second derivatives in Cartesian coordinates were established. These relations are useful for the study of electronic structure and electron-nuclei interaction properties of atoms, molecules, and solids by Hartree-Fock-Roothaan and correlated theories. The formulas obtained are valid for arbitrary principal quantum numbers, screening constants and locations of STOs.