On the evaluation of determinantal wave functions in open-shell Hartree-Fock theory

GUSEINOV I. I., DEMIR R.

Turkish Journal of Physics, cilt.25, sa.5, ss.407-414, 2001 (Scopus, TRDizin) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 25 Sayı: 5
  • Basım Tarihi: 2001
  • Dergi Adı: Turkish Journal of Physics
  • Derginin Tarandığı İndeksler: Scopus, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.407-414
  • Çanakkale Onsekiz Mart Üniversitesi Adresli: Evet

Özet

Slater method is modified for the evaluation of determinantal wave functions appearing in open-shell Hartree-Fock (HF) theory [1]. Using modified Slater method we have calculated, as an example, the orbital energies and the wave functions of terms obtained from the electronic configuration of a ground state of an N-atom system in the Hartree-Fock-Roothaan (HFR) approximation. The modified determinantal method introduced in this paper can be of considerable help and importance in the simplification and calculation of atomic and molecular electronic structure.