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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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 |
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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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