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|
|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|
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