An extensive quantum chemical study of the potential energy surface (PES) for the different pathways of the reaction of CN + C2H4 is reported. Critical geometries of this reaction were optimized at M06L and CCSD/Aug-cc-pVDZ levels of theory. The theoretical rate constants are also calculated for the main reaction pathway using the transition state theory. The predicted values are in good agreement with the experimental results.
An Extensive Theoretical Study for the CN + C2H4 Reaction
BALUCANI, Nadia
2012
Abstract
An extensive quantum chemical study of the potential energy surface (PES) for the different pathways of the reaction of CN + C2H4 is reported. Critical geometries of this reaction were optimized at M06L and CCSD/Aug-cc-pVDZ levels of theory. The theoretical rate constants are also calculated for the main reaction pathway using the transition state theory. The predicted values are in good agreement with the experimental results.File in questo prodotto:
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