Abstract
Formulas for two-center overlap integrals over slater type orbitals are presented. The established formula contains Gaunt coefficients and auxiliary functions. Analytical and recurrence relations for these auxiliary functions have been presented. The efficiency of the presented algorithm for the evaluation of two-center overlap integrals depends strictly on the accurate calculation of these auxiliary functions. It is shown that our algorithm agrees well with the available literature datas, for a wide range of quantum numbers, orbital exponents and internuclear distances. Key words: Slater type orbital, overlap integral, Gaunt coefficient, auxilary function.
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.
