Use of Noninteger n-Slater Type Orbitals in Combined Hartree-Fock-Roothaan Theory for Calculation of Isoelectronic Series of Atoms Be to Ne
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Tarih
2009
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Wiley-Blackwell
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The ground state calculations in the combined Hartree-Fock-Roothaan approach are performed for the neutral and the first 20 cationic members of the isoelectronic series of atoms from Be to Ne using noninteger n-Slater type orbitals. For the total energies obtained, only a small deviation has been found. At the same time, the size of the present noninteger n-Slater type orbitals is smaller than that of the usual extended integer n-Slater functions in literature. All of the nonlinear parameters are fully optimized. The relationship between optimized parameters and atomic number Z is also investigated. For each atom, the total energies are given in tables. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 176-184, 2009
Açıklama
Anahtar Kelimeler
noninteger n-Slater type orbitals, combined Hartree-Fock-Roothaan equations, isoelectronic series, orbital exponent
Kaynak
International Journal of Quantum Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
109
Sayı
2
