Analytical evaluation of Coulomb potential generated by multielectron molecule at arbitrary positions in space using one-range addition theorems of Slater type orbitals


Guseinov I. I.

JOURNAL OF MOLECULAR MODELING, vol.17, no.12, pp.3319-3323, 2011 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 17 Issue: 12
  • Publication Date: 2011
  • Doi Number: 10.1007/s00894-011-1027-2
  • Title of Journal : JOURNAL OF MOLECULAR MODELING
  • Page Numbers: pp.3319-3323

Abstract

By the use of unsymmetrical one-range addition theorems for Slater type orbitals (STO) and Coulomb potential introduced by the author, the analytical formulae in terms of two-and three-center nuclear attraction integrals, and linear combination coefficients of molecular orbitals are derived for the potential produced by the charges of molecule. These formulae can be useful for the study of interaction between atomic-molecular systems containing any number of closed and open shells when the STO are used in the combined Hartree-Fock-Roothaan (HFR) theory suggested by the author. It should be noted that the symmetry of the potential obtained is the same as the symmetry of the molecule. As an example of application, the calculations have been performed for the potential produced by the ground state of BH3 molecule ((1a(1))(2)(2a(1))(2)(1e(x))(2)(1e(y))(2),(1)A(1)).