Application of combined Hartree-Fock-Roothaan theory to molecules with arbitrary number of closed and open shells
[ X ]
Tarih
2008
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, the applicability of the combined Hartree-Fock-Roothaan (CHFR) theory of atomic-molecular and nuclear systems (Guseinov, J Math Chem 42:177, 2007) to the molecules is demonstrated using minimal basis set of Slater type orbitals (STO). As an example of application of CHFR theory, the calculations have been performed for the ground state of electronic configuration of methylene molecule CH(2) which has two open shells. The results of computer calculations for the orbital, kinetic and total energies, linear combination coefficients of symmetrized molecular orbitals and virial ratios are presented.
Açıklama
Anahtar Kelimeler
electronic configurations, open shells, Slater type orbitals, combined Hartree-Fock-Roothan theory
Kaynak
Journal of Mathematical Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
44
Sayı
2
