Topography-driven electrostatic charge models for molecules

Gadre, Shridhar R. ; Shrivastava, Indira H. (1993) Topography-driven electrostatic charge models for molecules Chemical Physics Letters, 204 (3-4). pp. 350-358. ISSN 0009-2614

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A new method has been proposed for the generation of charge models for use in molecular interaction studies. These models have been developed so as to reproduce the essential topographical features of the corresponding ab initio molecular electrostatic potential. This has been achieved via the fitting of variable parameters in the model, such as point charges and their location, as well as the charge on the diffuse "floating" Gaussian, its exponent and center. Test applications to H2O and NH3 are reported.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
ID Code:10438
Deposited On:03 Nov 2010 11:55
Last Modified:31 May 2011 10:39

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