Maximal and minimal characteristics of molecular electrostatic potentials

Existence of strict local maxima within the molecular electrostatic potential (MESP) maps has been rigorously ruled out. The proof to this effect is based solely on the classical electrostatic Poisson equation. It has been further shown that at least one-directional negative-valued minimum in MESP f...

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Bibliographic Details
Published in:The Journal of chemical physics 1990-08, Vol.93 (3), p.1770-1773
Main Authors: PATHAK, R. K, GADRE, S. R
Format: Article
Language:English
Subjects:
Ab initio calculations
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:Existence of strict local maxima within the molecular electrostatic potential (MESP) maps has been rigorously ruled out. The proof to this effect is based solely on the classical electrostatic Poisson equation. It has been further shown that at least one-directional negative-valued minimum in MESP for a negative molecular ion must occur along any arbitrary direction. Under some special circumstances, an equipotential MESP surface could exist for such a species. These results properly reduce to their atomic counterparts proven by Politzer and co-workers [Weinstein et al., Theor. Chim. Acta (Berl.) 38, 59 (1975); Sen and Politzer, J. Chem. Phys. 90, 4370 (1989)].
ISSN:0021-9606
1089-7690
DOI:10.1063/1.459703