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Title: NCCN and NCCCCN formation in Titan's atmosphere: 1. Competing reactions of precursor HCCN (3A'') with H (2S) and CH3 (2A')
Journal: J. Phys. Chem. A
Volume: 108
Page(s): 3615 - 3622
Year: 2004
Reference type: Journal article
Squib: 2004OSA/PET3615-3622
Reaction:
·CH3 + ·HCC≡N → CH3CN + H·
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
PES of the reaction was studied at the CCSD(T)/aug-cc-pVTZ//B3-LYP/6-311G** level of theory. The reaction was found to be barrierless. Rate constant was not calculated but the value of 3x10-11 cm3 molecule-1 s-1 was suggested on the basis of the absence of a reaction barrier.
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