On the evaluation of determinantal wave functions in open-shell Hartree-Fock theory
Turkish Journal of Physics, cilt.25, sa.5, ss.407-414, 2001 (Scopus, TRDizin)
- 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.