Pathak, Rajeev K. ; Gadre, Shridhar R. (1990) Maximal and minimal characteristics of molecular electrostatic potentials Journal of Chemical Physics, 93 (3). pp. 1770-1773. ISSN 1674-0068
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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v93/i3/p1770_...
Related URL: http://dx.doi.org/10.1063/1.459703
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| Keywords: | Intermolecular Forces; Potentials; Electrostatics; Atoms; Molecules; Interactions |
| ID Code: | 10366 |
| Deposited On: | 04 Nov 2010 05:53 |
| Last Modified: | 31 May 2011 10:46 |
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