Analytical evaluation of Coulomb potential generated by multielectron molecule at arbitrary positions in space using one-range addition theorems of Slater type orbitals
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Tarih
2011
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
By the use of unsymmetrical one-range addition theorems for Slater type orbitals (STO) and Coulomb potential introduced by the author, the analytical formulae in terms of two-and three-center nuclear attraction integrals, and linear combination coefficients of molecular orbitals are derived for the potential produced by the charges of molecule. These formulae can be useful for the study of interaction between atomic-molecular systems containing any number of closed and open shells when the STO are used in the combined Hartree-Fock-Roothaan (HFR) theory suggested by the author. It should be noted that the symmetry of the potential obtained is the same as the symmetry of the molecule. As an example of application, the calculations have been performed for the potential produced by the ground state of BH3 molecule ((1a(1))(2)(2a(1))(2)(1e(x))(2)(1e(y))(2),(1)A(1)).
Açıklama
Anahtar Kelimeler
Electron-molecule interaction potential, Multicenter nuclear attraction integrals, One-range addition theorems, Slater type orbitals
Kaynak
Journal of Molecular Modeling
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
17
Sayı
12
