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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.

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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

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