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Recursion formulae for calculation of overlap integrals

โœ Scribed by N. C. Datta; B. Sen

Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
314 KB
Volume
8
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

Multi-( Slater-type orbitals are frequently used in molecular orbital calculations. Master formulae and numerical tables are available in literature for overlap integrals between s, p , and d atomic orbitals up to principal quantum number (n) = 3 and for some other selected quantum numbers. However, no master formula or numerical table is available for quantum numbers n = 5 and above and involving f orbitals. In this article recursion formulae have been presented for the calculation of the overlap integral between any two s, p , d , and f atomic orbitals formed by a linear combination of Slater-type orbitals. These formulae, when expanded, would give rise to all the master formulae reported in the literature as well as formulae hitherto unreported.

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