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Title: A theoretical study for the reaction of vinyl cyanide C2H3CN(X1A') with the ground state carbon atom C(3P) in cold molecular clouds
Journal: J. Chem. Phys.
Volume: 122
Page(s):
Year: 2005
Reference type: Journal article
Squib: 2005SU/KAI74320
Reaction:
CH2CHCN + C → Products
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
Reaction paths are computed at the B3LYP/6-311G(d,p) level of theory and the potential energy surface characterized by tracking the pathways of the five collision complexes found to be important. Calculated rate constants of approximately 40 reactions are given at specific collision energies. Discussion is in the context of the reactivity at temperatures relevant to interstellar clouds, as low as 10 K.
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