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, cilt.41, ss.211-220, 2007 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 41
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1007/s00601-007-0179-1
  • Dergi Adı: FEW-BODY SYSTEMS
  • Sayfa Sayıları: ss.211-220

Özet

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.