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Recursion formulae for calculation of overlap integrals
Author(s) -
Datta N. C.,
Sen B.
Publication year - 1987
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540080102
Subject(s) - slater type orbital , atomic orbital , principal quantum number , recursion (computer science) , linear combination of atomic orbitals , molecular orbital , cubic harmonic , type (biology) , physics , quantum mechanics , quantum , mathematics , electron , molecule , algorithm , quantum dissipation , biology , ecology
Multi‐ζ 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 ƒ orbitals. In this article recursion formulae have been presented for the calculation of the overlap integral between any two s , p , d , and ƒ 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.