✦ LIBER ✦

On the similarity between molecular electron densities, electrostatic potentials and bare nuclear potentials

✍ Scribed by Shridhar R. Gadre; Rajeev D. Bendale

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 509 KB
Volume: 130
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80249-4

No coin nor oath required. For personal study only.

✦ Synopsis

The similarities among the molecular contours of three scalar fields, viz. electron density (ED), electrostatic potential (ESP) and bare nuclear potential (BNP) have been investigated. The topological resemblance between ESP and ED contour diagrams (as prompted by the Thomas-Fermi model)is more pronounced than that for BNP and ED contour diagrams (as predicted by the local density functional model of Parr, Cadre and Bartolotti) with three-membered ring systems as test cases. An analysis of critical points of these distributions has also been included. Thus it may be conjectured that ED maps may prove useful in predicting reactive sites in molecules.

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