Calculation of negative ions of B, C, N, O and F using noninteger n Slater type orbitals
[ X ]
Tarih
2008
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Chinese Chemical Soc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Combined Hartree-Fock-Roothaan calculations have been performed using noninteger n Slater type orbitals for the ground states of the lowest electron configurations 1s(2)2s(2)2p(n) (2 <= n <= 6) for negative ions of B, C, N, O and F. These results are compared with the corresponding results obtained from the use of integer n Slater type orbitals. All of the nonlinear parameters are fully optimized. The results of calculation of coupling-projection coefficients, orbital and total energies and virial ratios are presented. It is shown that the noninteger n Slater type orbitals, in general, improve the orbital energies.
Açıklama
Anahtar Kelimeler
open shell theory, noninteger n Slater type orbitals, atomic negative ions, coupling-projection coefficients
Kaynak
Journal of The Chinese Chemical Society
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
55
Sayı
2
