TOPOGRAPHY OF APPROXIMATE MOLECULAR ELECTROSTATIC POTENTIALS

Authors
JUG K KOLLE C
Citation
K. Jug et C. Kolle, TOPOGRAPHY OF APPROXIMATE MOLECULAR ELECTROSTATIC POTENTIALS, Proceedings of the Indian Academy of Sciences. Chemical sciences, 106(2), 1994, pp. 283-302
Citations number
23
Categorie Soggetti
Chemistry
Journal title
Proceedings of the Indian Academy of Sciences. Chemical sciences → ACNP
ISSN journal
02534134
Volume
106
Issue
2
Year of publication
1994
Pages
283 - 302
Database
ISI
SICI code
0253-4134(1994)106:2<283:TOAMEP>2.0.ZU;2-B
Abstract
A new method is described for the approximation of the molecular elect rostatic potential (MESP). This method is used for the study of the to pography of small molecules. The critical points of the approximate an d the exact MESP are compared. It is found that most of the critical p oints of the exact MESP are retained, but in regions where the exact M ESP changes slowly near critical points the number of critical points of the approximate MESP can be reduced.