✦ LIBER ✦

Analytical calculation of atomic and molecular electrostatic potentials from the Poisson equation

✍ Scribed by S. Srebrenik; H. Weinstein; R. Pauncz

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 402 KB
Volume: 20
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)85188-7

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✦ Synopsis

An nnnlytic formulation is given for the total potential in atomic and molecular systems, based on the eIectrostatic approach from the Hetlmann-Feynman theorem. The potential function is obtained from the anaIytic solution of the Poisson equation using charge densities expressed as a superposition of gaussian functions. The method is independent of the specific LCAO approximations used fcr the calculation of the charge distribution function. The calculation of the potential and its derivatives is amenable to a rapid algorithm form, which can be used for the evaluation of various electronic properties and the treatment of experimental situations, even for large molecular systems.

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