Abstract

The aim of this study is to present a new algorithm and analytical formulae for calculation of overlap integrals with the same screening parameters over Slater-type orbitals based on recurrence relations for the basic coefficient G nlm, n′ l′ m′ NLM . By using these integrals we have subsequently calculated overlap integrals for the values of principal quantum numbers up to 55 and for arbitrary values of parameters p and t.

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