Computation of Two-Center Coulomb Integrals Over Slater-Type Orbitals Using Elliptical Coordinates
Yükleniyor...
Tarih
2003
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
John Wiley & Sons Inc
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
A general analytic formula is obtained for the two-center Coulomb integrals over Slater-type orbitals in elliptical coordinates. Finite series expansions are used in the evaluation of the radial part of the integrals. The analytic formula is expressed in terms of a product of the well-known auxiliary functions A,(p) and B,(p) and incomplete gamma functions. Recursive relations for the computer evaluation of these functions are given as well. The recursive relations are stable and our computer results are in good agreement with the benchmark values given in the literature.
Açıklama
Anahtar Kelimeler
Coulomb İntegrals, Two-Center Molecular İntegrals, STO's, Elliptical Coordinates
Kaynak
International Journal of Quantum Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
91
Sayı
1
Künye
Özmen, A., Karakaş, A., Atav, Ü., Yakar, Y., (2003). Computation of Two-Center Coulomb Integrals Over Slater-Type Orbitals Using Elliptical Coordinates. International Journal of Quantum Chemistry, 91(1), 13-19. Doi: 10.1002/qua.10339
