Application of combined Hartree-Fock-Roothaan theory to atoms with an arbitrary number of closed and open shells of any symmetry
[ X ]
Tarih
2007
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer Wien
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The applicability of a combined open-shell Hartree-Fock theory of atomic-molecular and nuclear systems to the states of a single configuration which has the arbitrary symmetry of open shells is explicitly demonstrated by calculations based on the combined Hartree-Fock-Roothaan equations for atoms. As examples of an application of the combined theory using single-zeta Slater-type basis sets, the calculations have been performed for the lowest states of the lowest and excited electronic configurations of carbon and nitrogen atoms containing one-, two- and three-open shells. For the case of single-open shells for carbon and nitrogen atoms, the double-zeta basis-set calculations are also presented. The results of computer calculations for the orbitals, kinetic and total energies, linear combination coefficients and virial ratios are given.
Açıklama
Anahtar Kelimeler
Operator Method, States
Kaynak
Few-Body Systems
WoS Q Değeri
Q3
Scopus Q Değeri
Q3
Cilt
41
Sayı
3-4
