Ab initio chemical kinetics and mechanism for the CH3O + O (3P) reaction

Z. F. Xu, Ming-Chang Lin

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

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.

Original languageEnglish
Title of host publicationFall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"
PublisherCombustion Institute
Pages206-211
Number of pages6
ISBN (Electronic)9781604239454
StatePublished - 1 Jan 2007
EventFall Technical Meeting of the Eastern States Section of the Combustion Institute 2007: Chemical and Physical Processes in Combustion - Charlottesville, United States
Duration: 21 Oct 200724 Oct 2007

Publication series

NameFall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"

Conference

ConferenceFall Technical Meeting of the Eastern States Section of the Combustion Institute 2007: Chemical and Physical Processes in Combustion
Country/TerritoryUnited States
CityCharlottesville
Period21/10/0724/10/07

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