Calculation of electric multipole moment integrals with the different screening parameters via the Fourier transform method
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Tarih
2012
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Wiley
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Three-center electric multipole moment integrals over Slater-type orbitals (STOs) can be evaluated by translating the orbitals on one center to the other and reducing the system to an expansion of two-center integrals. These are then evaluated using Fourier transforms. The resulting expression depends on the overlap integrals that can be evaluated with the greatest ease. They involve expressions for STO with different screening parameters that are known analytically. This work gives the overall expressions analytically in a compact form, based on Gegenbauer polynomials. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112: 414-425, 2012
Açıklama
Anahtar Kelimeler
electric multipole moment integrals, Slater-type orbitals, overlap integrals, Fourier transform
Kaynak
International Journal of Quantum Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
112
Sayı
2
