Application of combined Hartree-Fock-Roothaan theory to atoms with an arbitrary number of closed and open shells of any symmetry


GUSEINOV I. I. , Mamedov B. A. , Ertuerk M. , AKSU H., ŞAHİN E.

FEW-BODY SYSTEMS, vol.41, pp.211-220, 2007 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 41
  • Publication Date: 2007
  • Doi Number: 10.1007/s00601-007-0179-1
  • Title of Journal : FEW-BODY SYSTEMS
  • Page Numbers: pp.211-220

Abstract

The applicability of a combined open-shell Hartree-Fock theory of atomic-molecular and nuclear systems to the states of a single configuration which has the arbitrary symmetry of open shells is explicitly demonstrated by calculations based on the combined Hartree-Fock-Roothaan equations for atoms. As examples of an application of the combined theory using single-zeta Slater-type basis sets, the calculations have been performed for the lowest states of the lowest and excited electronic configurations of carbon and nitrogen atoms containing one-, two- and three-open shells. For the case of single-open shells for carbon and nitrogen atoms, the double-zeta basis-set calculations are also presented. The results of computer calculations for the orbitals, kinetic and total energies, linear combination coefficients and virial ratios are given.