ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560510609
