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H ··· H model potential for exchange–repulsion energy of methane dimer
Author(s) -
Fraschini Elena,
Stone Anthony J.
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199806)19:8<847::aid-jcc4>3.0.co;2-p
Subject(s) - dimer , methane , isotropy , simple (philosophy) , chemistry , atom (system on chip) , potential energy , anisotropy , computational chemistry , atomic physics , molecular physics , physics , quantum mechanics , computer science , philosophy , organic chemistry , epistemology , embedded system
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