TITLE

Methyl group tunneling—A quantitative probe of atom–atom potentials

AUTHOR(S)
Neumann, M.; Johnson, M. R.
PUB. DATE
August 1997
SOURCE
Journal of Chemical Physics;8/8/1997, Vol. 107 Issue 6, p1725
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
A molecular mechanics calculation of the rotational potential experienced by methyl groups in molecular crystals is presented. Good agreement for seven out of the eight cases considered is obtained and the methyl group becomes a quantitative probe of its molecular environment. The calculation is used to gain insight into the coupling between methyl groups. For the smallest molecules, comparison between the generalized semiempirical calculation and a limited ab initio calculation on dimers of molecules suggests the simple rotational model employed is adequate, and that discrepancies between measured and calculated values are due to incorrect modeling of the atom–atom potentials. © 1997 American Institute of Physics.
ACCESSION #
33899309

 

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