On calculations of intermolecular potentials

Bhanuprakash, K and Kulkarni, GV and Chandra, Asish K (1986) On calculations of intermolecular potentials. In: Journal of Computational Chemistry, 7 (6). pp. 731-738.

PDF OnCalInt.pdf Restricted to Registered users only Download (605kB) | Request a copy

Abstract

Ab initio MO calculations of intermolecular potentials using conventional Gaussian basis set have a tendency to over emphasize binding due to underestimation of exchange repulsion. A modified semi-empirical method has been suggested and results are found to be reliable at medium- and long-range separation.

Item Type:	Journal Article
Publication:	Journal of Computational Chemistry
Publisher:	John Wiley & Sons, Inc.
Additional Information:	The copyright belongs to John Wiley & Sons, Inc.
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	18 Jan 2007
Last Modified:	19 Sep 2010 04:20
URI:	http://eprints.iisc.ac.in/id/eprint/3946

Actions (login required)

View Item