Reducing and Solving Electric Multipole Moment Integrals
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Tarih
2013
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Academic Press Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Electric multipole moment integrals with the same screening parameters are calculated using Slater type orbitals (STOs) translation formulae and the Fourier transform method. First, multipole moment operators which appear in the three-center electric multipole moment integrals are translated from the 0-center to the b-center. After the translation procedure and using Fourier transform convolution theorem, three-center electric multipole moment integrals were reduced to two-center molecular integrals. Then, the analytical expressions obtained were written in terms of overlap integrals. The numerical values for electric multiple moment integrals are useful especially for high quantum numbers and atomic parameters.
Açıklama
Conference on MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory -- SEP 09-13, 2012 -- Canakkale Onsekiz Mart Univ, Troy, TURKEY
Anahtar Kelimeler
Slater-Type Orbitals, Fourier-Transform Method, 2-Center Integrals, Screening Parameters, Molecular Integrals, Spherical-Harmonics, Nuclear Attraction, Overlap Integrals, Basis-Sets, Co
Kaynak
Proceedings of Mest 2012: Exponential Type Orbitals For Molecular Electronic Structure Theory
WoS Q Değeri
N/A
Scopus Q Değeri
Q4
Cilt
67
