Use of combined Hartree-Fock-Roothaan theory in evaluation of lowest states of K[Ar]4s03d1 and Cr+[Ar]4s03d5 isoelectronic series over noninteger n-Slater type orbitals
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Tarih
2011
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Indian Acad Sciences
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
By using noninteger n-Slater type orbitals in combined Hartree-Fock-Roothaan method, self-consistent field calculations of orbital and lowest states energies have been performed for the isoelectronic series of open shell systems K[Ar]4s(0)3d(1) (D-2) (Z = 19-30) and Cr+[Ar]4s(0)3d(5) (S-6) (Z = 24-30). The results of the calculations for the orbital and total energies obtained by using minimal basis-sets of noninteger n-Slater type orbitals are given in the tables. The results are compared with the extended-basis Hartree-Fock computations. The orbital and total energies are in good agreement with those presented in the literature. The results can be useful in the study of various properties of heavy atomic systems when the combined Hartree-Fock-Roothaan approach is employed.
Açıklama
Anahtar Kelimeler
Hartree-Fock-Roothaan equations, noninteger n-Slater type orbitals, open shell theory, isoelectronic series
Kaynak
Pramana-Journal of Physics
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
76
Sayı
1
