TY - GEN
T1 - Ab initio chemical kinetics and mechanism for the CH3O + O (3P) reaction
AU - Xu, Z. F.
AU - Lin, Ming-Chang
PY - 2007/10
Y1 - 2007/10
N2 - The doublet ground electronic state potential energy surface of the CH3 + O (3P) system has been optimized at the CCSD/aug-cc-pVTZ, CCSD/aug-cc-pVDZ and B3LYP/6-311+G(3df,2p) levels of theory. The energies of the stationary points were refined by single-point energy calculation at the CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVTZ and G2M//B3LYP/6-311+G(3df,2p) levels of theory. The rate constants for two lower energy channels (CH2O + H and CHO + H2) have been computed with the micro-canonical VTST/RRKM theory using the energies predicted at the CCSD(T)/aug-cc-pVTZ level. These rate constants exhibit positive temperature dependence. The predicted rate constants and the individual product branching ratios are in reasonable agreement with expeirmetnal data.
AB - The doublet ground electronic state potential energy surface of the CH3 + O (3P) system has been optimized at the CCSD/aug-cc-pVTZ, CCSD/aug-cc-pVDZ and B3LYP/6-311+G(3df,2p) levels of theory. The energies of the stationary points were refined by single-point energy calculation at the CCSD(T)/aug-cc-pVTZ//CCSD/aug-cc-pVTZ and G2M//B3LYP/6-311+G(3df,2p) levels of theory. The rate constants for two lower energy channels (CH2O + H and CHO + H2) have been computed with the micro-canonical VTST/RRKM theory using the energies predicted at the CCSD(T)/aug-cc-pVTZ level. These rate constants exhibit positive temperature dependence. The predicted rate constants and the individual product branching ratios are in reasonable agreement with expeirmetnal data.
UR - http://www.scopus.com/inward/record.url?scp=84946569220&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:84946569220
T3 - Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"
SP - 206
EP - 211
BT - Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"
PB - Combustion Institute
T2 - Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007: Chemical and Physical Processes in Combustion
Y2 - 21 October 2007 through 24 October 2007
ER -