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
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info:eu-repo/semantics/closedAccess
Özet
We investigate the efficiency of noninteger n-generalized exponential type orbitais in energy calculations of isoelectronic series of atoms from Be to Ne and K [Ar]4s03d1 (2D) and Cr+ [Ar]4s03d5 (6S) using combined Hartree-Fock-Roothaan theory. The results of calculations are compared with the values obtained in literature. AU of the nonlinear parameters are fully optimized. It is shown that the use of noninteger n-generalized exponential type orbitais 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.
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Match
WoS Q Değeri
Scopus Q Değeri
Q1
Cilt
61
Sayı
3
