Properties of One- and Two-Center Coulomb Integrals over Slater Type Orbitals
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Tarih
2022
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In this study, two-electron one- and two-center Coulomb integrals with the same and different screening parameters are investigated numerically in the real Slater type orbital (STO) basis using Fourier transform method. In momentum space firstly, for atomic, i.e. one-center, Coulomb integrals are calculated, and analytical expressions are obtained in terms of binomial coefficients. Then, the solutions of the two-center Coulomb integrals are made with the modified Bessel function of second kind and the results are expressed in terms of binomial and Gaunt coefficients, irregular solid harmonics, and finite sum of STOs. A computer program is written in the MATHEMATICA language to determine the accuracy of the analytical expressions that are highly suitable for programming. The numerical results obtained from the program are given in the tables, and it is shown that the results agree with the literature.
Açıklama
Anahtar Kelimeler
Fizik, Atomik ve Moleküler Kimya, Fizik, Matematik
Kaynak
Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi
WoS Q Değeri
Scopus Q Değeri
Cilt
17
Sayı
2
