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An Adiabatic Capture Theory and Quasiclassical Trajectory Study of C + NO and O + CN on the 2 A', 2 A", and 4 A" Potential Energy Surfaces

Frankcombe, Terry; Andersson, Stefan


The adiabatic capture centrifugal sudden approximation (ACCSA) has been applied to the C + NO and O + CN reactions, along with quasiclassical trajectory simulations. Existing global analytic fits to the potential energy surfaces of the CNO system in the2A′,2A″, and4A″ electronic states have been used. Thermal rate constants for reaction in each of the electronic states have been calculated. In all cases a strong temperature dependence is evident in the calculated rate constants. The agreement...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp3018869


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