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Author(s):   Xie, H.B.;Wang, J.;Zhang, S.W.;Ding, Y.H.;Sun, C.C.
Title:   An ignored but most favorable channel for NCO + C2H2 reaction
Journal:   J. Chem. Phys.
Volume:   125
Page(s):  
Year:   2006
Reference type:   Journal article
Squib:   2006XIE/WAN124317

Reaction:   C2H2 + NCO → Products
Reaction order:   2
Temperature:   298 - 1500 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Rate constants calculated by the master equation, using parameters calculated at the CCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p) level of theory.
The most favorable reaction channel was found to be:
NCO + C2H2 -> HCCHNCO
Branching ratio variations with respect to pressure and temperature are also discussed.

Data at 1100, 1300, and 1500 K not included due to data entry limitations.

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