Application of Combined Hartree-Fock-Roothaan Theory to Isoelectronic Series of Atoms Using Noninteger n-Generalized Exponential Type Orbitals
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Tarih
2009
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Univ Kragujevac, Fac Science
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We investigate the efficiency of noninteger n-generalized exponential type orbitals in energy calculations of isoelectronic series of atoms from Be to Ne and K [Ar]4s(0)3d(1) (2D) and Cr+ [Ar]4s(0) 3d(5) (6S) using combined Hartree-Fock-Roothaan theory. The results of calculations are compared with the values obtained in literature. All of the nonlinear parameters are fully optimized. It is shown that the use of noninteger n-generalized exponential type orbitals in atomic electronic structure calculations gives the superior agreement with numerical Hartree-Fock calculations. The minimum energy error, which is 0.00204432 Hartree, is observed for the neutral Be atom with respect to corresponding numerical Hartree-Fock result.
Açıklama
Anahtar Kelimeler
Principal Quantum Numbers, Consistent-Field Theory, Slater-Type Orbitals, Open-Shell Atoms, Basis-Sets, Wave-Functions, Common Exponents, Operator Method, Efficiency, Increase
Kaynak
Match-Communications in Mathematical and in Computer Chemistry
WoS Q Değeri
Q1
Scopus Q Değeri
Cilt
61
Sayı
3
