Evaluation of One-Electron Basic Integrals of Irregular Solid Harmonics and Slater-Type Orbitals Using Fourier Transforms
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Tarih
2016
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Academic Press Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this paper, for one-and two-center one-electron integrals between irregular solid harmonics (ISHs) and Slater-type orbitals (STOs) with same screening parameters distinct analytical formulas are obtained. First, an expression is derived in terms of ISHs and STOs using a Fourier transform method and Taylor expansion. The second expression is written by taking the two-center overlap integrals over STOs with the different screening parameters to a limit. Numerical calculations of these two formulae have been performed for chosen quantum numbers. Finally, the two-center basic nuclear attraction integrals have been calculated as a special case of these integrals between ISHs and STOs. Results obtained have been compared with the literature. This comparison shows a perfect match.
Açıklama
Anahtar Kelimeler
Nuclear-Attraction Integrals, Relativistic Hydrogen-Atom, Computer-Generated Formulas, Molecular Integrals, Overlap Integrals, Spherical-Harmonics, Coulomb Integrals, 2-Center Integrals, Unified Treatment, Multicenter Integrals
Kaynak
Electron Correlation in Molecules - Ab Initio Beyond Gaussian Quantum Chemistry
WoS Q Değeri
N/A
Scopus Q Değeri
Q4
Cilt
73
