Evaluation of two-center electric field gradient integrals over STOs using elliptical coordinates
Küçük Resim Yok
Tarih
2008
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
SPRINGER
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, analytical expressions are obtained for two different types of two-center EFG integrals and the integrals are calculated using these expressions. Analytical expressions for the integrals are given in terms of auxiliary J and K functions defined by Ozmen et al. [Int. J. Quantum Chem. 91, 13 (2003)] for the evaluation of two-center Coulomb integrals using elliptical coordinates. Results are compared and found to be in good agreement for small quantum numbers with the existing results from the literature. Numerical stability of the proposed method is very good and therefore we also present results for higher quantum numbers, however there is no previous results found in the literature to compare.
Açıklama
Anahtar Kelimeler
Kaynak
EUROPEAN PHYSICAL JOURNAL D
WoS Q Değeri
Q3
Scopus Q Değeri
Q3
Cilt
49
Sayı
3
