ISSN:
0192-8651
Keywords:
exchange-repulsion
;
methane
;
methane dimer
;
anisotropic model potential
;
potential energy surface
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The procedure previously proposed for the parameterization of the exchange-repulsion energy using probe atom calculations is applied here to the study of the methane dimer and refined to give a very accurate anisotropic model potential in terms of atomic parameters. The most accurate model uses sites on C and H atoms and requires 12 parameters, but a description using just four isotropic sites shifted inward from the H atoms by 15% of the bond length is almost as accurate and is very simple in form. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 847-857, 1998
Additional Material:
8 Tab.
Type of Medium:
Electronic Resource
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