TY - JOUR
T1 - The CH+N2 reaction over the ground electronic doublet potential energy surface
T2 - A detailed transition state search
AU - Moskaleva, L. V.
AU - Xia, W. S.
AU - Lin, Ming-Chang
PY - 2000/12/1
Y1 - 2000/12/1
N2 - The CH(2Π)+N2 reaction over the ground state potential energy surface has been investigated at the G2M level of theory. This reaction is directly relevant to hydrocarbon combustion chemistry, in particular, to 'prompt NO' formation. A detailed mechanism via stepwise and concerted pathways to form HNCN, involving chain and cyclic intermediates, is presented. The proposed mechanism for NO formation is more favorable than the commonly assumed spin-forbidden path producing HCN+N(4S). The theoretically predicted heats of formation for NCN and HNCN are in excellent agreement with the recently reported experimental values.
AB - The CH(2Π)+N2 reaction over the ground state potential energy surface has been investigated at the G2M level of theory. This reaction is directly relevant to hydrocarbon combustion chemistry, in particular, to 'prompt NO' formation. A detailed mechanism via stepwise and concerted pathways to form HNCN, involving chain and cyclic intermediates, is presented. The proposed mechanism for NO formation is more favorable than the commonly assumed spin-forbidden path producing HCN+N(4S). The theoretically predicted heats of formation for NCN and HNCN are in excellent agreement with the recently reported experimental values.
UR - http://www.scopus.com/inward/record.url?scp=0000774714&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(00)01160-X
DO - 10.1016/S0009-2614(00)01160-X
M3 - Article
AN - SCOPUS:0000774714
SN - 0009-2614
VL - 331
SP - 269
EP - 277
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 2-4
ER -