TITLE

Analytical potential energy surface for the NH[sub 3]+H...NH[sub 2]+H[sub 2] reaction:

AUTHOR(S)
Corchado, J.C.; Espinosa-Garcia, J.
PUB. DATE
March 1997
SOURCE
Journal of Chemical Physics;3/8/1997, Vol. 106 Issue 10, p4013
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Discusses the construction of the potential energy surface for the gas phase polyatomic reaction with suitable functional forms to represent the stretching and bending modes. Use of reactant and product experimental properties and the ab initio saddle point properties as calibration criterion; Analysis of equilibrium constants and of the kinetic isotope effects.
ACCESSION #
4171647

 

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