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Author(s):   Osamura, Y.; Petrie, S.
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≡NCH3CN +
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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