Abstract
A method for the calculation of one-electron two-center integrals is described. Using an ellipsoidal coordinate system, both the overlap, kinetic energy, and nuclear attraction integrals are expressed in terms of the so-called sigma function introduced by Baba-Ahmed et al. [A. Baba-Ahmed and J. Gayoso, Int. J. Quant. Chem. 23, 71 (1983), Eq. (51)] and which is easily programmed for a computer. The present investigation offers an advantage in that general formulas are derived which facilitate computation of the overlap and related two-center integrals over all Slater-type orbitals (STOs) with eventual nonintegral values of the principal quantum number. The proposed algorithm permits to avoid the procedure of interpolation [A. Baba-Ahmed and J. Gayoso, Theor. Chim. Acta, 62, 507 (1983), Eqs. 11–14] used to overcome the difficulty introduced by the presence of nonintegral quantum numbers. Finally, numerical aspects of the proposed algorithm are analyzed and comparisons with other approaches are given. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 843–852, 1997
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
