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Developments in multicenter molecular integrals over STOs using expansions in spherical harmonics
Author(s) -
Jones Herbert W.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560510609
Subject(s) - spherical harmonics , term (time) , slater integrals , harmonics , atomic orbital , harmonic , order of integration (calculus) , spin weighted spherical harmonics , mathematics , algebra over a field , computational chemistry , physics , mathematical analysis , pure mathematics , quantum mechanics , chemistry , voltage , electron
The strategy of using expansions in spherical harmonics of displaced Slater‐type orbitals for the evaluation of multicenter molecular integrals is reviewed and projected. Our Löwdin α–function method is augmented by computer algebra and C, E, and F matrices with rational elements. This permits exact evaluations of each term in an infinite sum using a commercial computer algebra program to investigate the three‐center nuclear attraction integral. Each term (harmonic potential) is important for proposed use in numerical evaluations of multicenter integrals. © 1994 John Wiley & Sons, Inc.