Calculation of multicenter electronic attraction, electric field and electric field gradient integrals of Coulomb potential over integer and noninteger n Slater orbitals


Guseinov I., Mamedov B.

JOURNAL OF MATHEMATICAL CHEMISTRY, vol.37, no.4, pp.353-364, 2005 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 37 Issue: 4
  • Publication Date: 2005
  • Doi Number: 10.1007/s10910-004-1102-3
  • Title of Journal : JOURNAL OF MATHEMATICAL CHEMISTRY
  • Page Numbers: pp.353-364

Abstract

With the help of complete orthonormal sets of psi(alpha) - ETOs, where alpha = 1, 0,- 1,- 2,... a large number of series expansion formulas for the multicenter electronic attraction ( EA), electric field ( EF) and electric field gradient ( EFG) integrals of integer and noninteger n Slater type orbitals ( ISTOs and NISTOs) is established through the overlap integrals with the same screening constants and the new central and noncentral interaction potentials depending on the coordinates of the nuclei of a molecule are introduced. The convergence of the series is tested by calculating concrete cases for arbitrary quantum numbers, screening constants and location of ISTOs and NISTOs.