MAXIMAL AND MINIMAL CHARACTERISTICS OF MOLECULAR ELECTROSTATIC POTENTIALS

被引：188

作者：

PATHAK, RK ^{[1
]}

GADRE, SR ^{[1
]}

机构：

[1] UNIV POONA,DEPT CHEM,POONA 411007,MAHARASHTRA,INDIA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 03期

关键词：

D O I：

10.1063/1.459703

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 coworkers [Weinstein et al., Theor. Chim. Acte (Berl.) 38, 59 (1975); Sen and Politzer, J. Chem. Phys. 90, 4370 (1989)]. © 1990 American Institute of Physics.

引用

页码：1770 / 1773

页数：4

共 15 条

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