TITLE

Potential energy surface and wave packet calculations on the Li+HF...LiF+H reaction

AUTHOR(S)
Aguado, Alfredo; Paniagua, Miguel
PUB. DATE
January 1997
SOURCE
Journal of Chemical Physics;1/15/1997, Vol. 106 Issue 3, p1013
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Details the analytic fit of ab initio points on the potential energy surface of the LiFH system as well as its reaction dynamics. Low reactivity of the HF reactant in its ground vibrational state in contradiction with previous dynamical calculations using different potential energy surfaces; Effect of the vibrational excitation of the HF reactant on the reactivity.
ACCESSION #
4180637

 

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