Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems


Guseinov I. I.

JOURNAL OF MATHEMATICAL CHEMISTRY, cilt.42, ss.177-189, 2007 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 42 Konu: 2
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1007/s10910-006-9090-0
  • Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Sayfa Sayıları: ss.177-189

Özet

In this study, the combined Hartree-Fock (HF) and Hartree-Fock-Roothaan equations are derived for multideterminantal single configuration states with any number of open shells of atoms, molecules and nuclei. It is shown that the postulated orbital-dependent energy and Fock operators are invariant to the unitary transformation of orbitals. This new methodology is based entirely on the spin-restricted HF theory. As an application of combined open shell theory of atomic-molecular and nuclear systems presented in this paper, we have solved Hartree-Fock-Roothaan equations for the ground state of electronic configuration C(1s(2)2s(2)2p(2)) using Slater type orbitals as a basis.