https://doi.org/10.1140/epjd/e2008-00177-0
Evaluation of two-center electric field gradient integrals over STOs using elliptical coordinates
Department of Physics, Faculty of Arts and Sciences, Selçuk University,
Campus 42003 Konya, Turkey
Corresponding author: a eakin@selcuk.edu.tr
Received:
28
April
2008
Revised:
26
July
2008
Published online:
3
October
2008
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 Özmen 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.
PACS: 31.15.A- – “Ab initio” calculations / 31.15.-p – Calculations and mathematical techniques in atomic and molecular physics
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2008
