On the accurate Evaluation of Overlap Integrals over Slater Type Orbitals Using Analytical and Recurrence Relations
نویسندگان
چکیده
منابع مشابه
Numerical Evaluation of Two–Center Overlap Integrals Over Slater–Type Orbitals and Convergence Properties
Motivation. Among the molecular integrals, the two-center overlap integrals play a major role in any accurate molecular structure calculation. They are central to the calculation of multicenter overlap integrals when using the series expansion formulae for Slater type functions about a new center. Consequently, these integrals require an accurate and fast numerical evaluation. Recently, we show...
متن کاملSymbolic tabulation of overlap integrals over Slater orbitals
We have used computer algebra CA to tabulate closed expressions for over lap integrals of Slater orbitals with principal quantum numbers to con taining symbolic molecular parameters Also we have constructed precise closed expressions for a range of overlap integrals de ned by higher quantum numbers and numerical bond lengths and or screening constants Numerical values obtained from both sets of...
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ژورنال
عنوان ژورنال: Zeitschrift für Naturforschung A
سال: 2007
ISSN: 1865-7109,0932-0784
DOI: 10.1515/zna-2007-0901