- Turkish Journal of Physics
- Vol: 25 Issue: 5
- On the evaluation of determinantal wave functions in open-shell Hartree-Fock theory
On the evaluation of determinantal wave functions in open-shell Hartree-Fock theory
Authors : I. I. Guseinov, Ramazan Demir
Pages : 407-414
View : 11 | Download : 6
Publication Date : 9999-12-31
Article Type : Makaleler
Abstract :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.Keywords : Open-shell system, Hartree-Fock theory, Determinantal wave function.