On the evaluation of determinantal wave functions in open-shell Hartree-Fock theory
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Tarih
2001
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Slater method is modified for the evaluation of determinantal wave functions appearing in open-shell Hartree-Fock (HF) theory. 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.
Açıklama
Anahtar Kelimeler
Determinantal wave function; Hartree-Fock theory; Open-shell system
Kaynak
Turkish Journal of Physics
WoS Q Değeri
Scopus Q Değeri
Q2
Cilt
25
Sayı
5
