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

Z. F. Xu; Ming-Chang Lin

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

Department of Applied Chemistry

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-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 language	English
Title of host publication	Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"
Publisher	Combustion Institute
Pages	206-211
Number of pages	6
ISBN (Electronic)	9781604239454
State	Published - Oct 2007
Event	Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007: Chemical and Physical Processes in Combustion - Charlottesville, United States Duration: 21 Oct 2007 → 24 Oct 2007

Publication series

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

Conference

Conference	Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007: Chemical and Physical Processes in Combustion
Country/Territory	United States
City	Charlottesville
Period	21/10/07 → 24/10/07

Cite this

Xu, Z. F., & Lin, M.-C. (2007). Ab initio chemical kinetics and mechanism for the CH₃O + O (³P) reaction. In Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion" (pp. 206-211). (Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"). Combustion Institute.

Xu, Z. F. ; Lin, Ming-Chang. / Ab initio chemical kinetics and mechanism for the CH₃O + O (³P) reaction. Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion". Combustion Institute, 2007. pp. 206-211 (Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion").

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

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.",

author = "Xu, {Z. F.} and Ming-Chang Lin",

year = "2007",

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pages = "206--211",

booktitle = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 {"}Chemical and Physical Processes in Combustion{"}",

note = "Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007: Chemical and Physical Processes in Combustion ; Conference date: 21-10-2007 Through 24-10-2007",

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Xu, ZF & Lin, M-C 2007, Ab initio chemical kinetics and mechanism for the CH₃O + O (³P) reaction. in Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion". Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion", Combustion Institute, pp. 206-211, Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007: Chemical and Physical Processes in Combustion, Charlottesville, United States, 21/10/07.

Ab initio chemical kinetics and mechanism for the CH₃O + O (³P) reaction. / Xu, Z. F.; Lin, Ming-Chang.
Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion". Combustion Institute, 2007. p. 206-211 (Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion").

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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.

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T3 - Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"

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

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Xu ZF, Lin MC. Ab initio chemical kinetics and mechanism for the CH₃O + O (³P) reaction. In Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion". Combustion Institute. 2007. p. 206-211. (Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion").

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

Abstract

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