Ab initio chemical kinetics for N 2 reaction with singlet and triplet CH 2 radicals

Shucheng Xu; Ming-Chang Lin

Ab initio chemical kinetics for N ₂ reaction with singlet and triplet CH ₂ radicals

Shucheng Xu, Ming-Chang Lin

Department of Applied Chemistry

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

1 Scopus citations

Abstract

The kinetics and mechanism for the reaction of singlet and triplet CH2 with N2 have been investigated by ab initio calculations with rate constant prediction. The potential energy surfaces of the reactions have been calculated by single-point calculations at the CCSD(T)/6-311+G(3df, 2p) level based on geometries optimized at the B3LYP/6-311+G(3df, 2p) level. The rate constants for the primary product channels in the temperature range of 300-3000 K are predicted by variational transition state and RRKM theories. The branching ratios of the primary product channels are also predicted. Our predicted rate constants, and product branching ratios for the reactions may be employed for combustion kinetic modeling applications.

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	22-25
Number of pages	4
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, S., & Lin, M.-C. (2007). Ab initio chemical kinetics for N ₂ reaction with singlet and triplet CH ₂ radicals. In Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion" (pp. 22-25). (Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion"). Combustion Institute.

Xu, Shucheng ; Lin, Ming-Chang. / Ab initio chemical kinetics for N ₂ reaction with singlet and triplet CH ₂ radicals. Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion". Combustion Institute, 2007. pp. 22-25 (Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion").

@inproceedings{51ede4c5d5564a73a274b5f197b9fa52,

title = "Ab initio chemical kinetics for N 2 reaction with singlet and triplet CH 2 radicals",

abstract = "The kinetics and mechanism for the reaction of singlet and triplet CH2 with N2 have been investigated by ab initio calculations with rate constant prediction. The potential energy surfaces of the reactions have been calculated by single-point calculations at the CCSD(T)/6-311+G(3df, 2p) level based on geometries optimized at the B3LYP/6-311+G(3df, 2p) level. The rate constants for the primary product channels in the temperature range of 300-3000 K are predicted by variational transition state and RRKM theories. The branching ratios of the primary product channels are also predicted. Our predicted rate constants, and product branching ratios for the reactions may be employed for combustion kinetic modeling applications.",

author = "Shucheng Xu and Ming-Chang Lin",

year = "2007",

month = oct,

language = "English",

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

publisher = "Combustion Institute",

pages = "22--25",

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",

}

Xu, S & Lin, M-C 2007, Ab initio chemical kinetics for N ₂ reaction with singlet and triplet CH ₂ radicals. 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. 22-25, 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 for N ₂ reaction with singlet and triplet CH ₂ radicals. / Xu, Shucheng; 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. 22-25 (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

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T1 - Ab initio chemical kinetics for N 2 reaction with singlet and triplet CH 2 radicals

AU - Xu, Shucheng

AU - Lin, Ming-Chang

PY - 2007/10

Y1 - 2007/10

N2 - The kinetics and mechanism for the reaction of singlet and triplet CH2 with N2 have been investigated by ab initio calculations with rate constant prediction. The potential energy surfaces of the reactions have been calculated by single-point calculations at the CCSD(T)/6-311+G(3df, 2p) level based on geometries optimized at the B3LYP/6-311+G(3df, 2p) level. The rate constants for the primary product channels in the temperature range of 300-3000 K are predicted by variational transition state and RRKM theories. The branching ratios of the primary product channels are also predicted. Our predicted rate constants, and product branching ratios for the reactions may be employed for combustion kinetic modeling applications.

AB - The kinetics and mechanism for the reaction of singlet and triplet CH2 with N2 have been investigated by ab initio calculations with rate constant prediction. The potential energy surfaces of the reactions have been calculated by single-point calculations at the CCSD(T)/6-311+G(3df, 2p) level based on geometries optimized at the B3LYP/6-311+G(3df, 2p) level. The rate constants for the primary product channels in the temperature range of 300-3000 K are predicted by variational transition state and RRKM theories. The branching ratios of the primary product channels are also predicted. Our predicted rate constants, and product branching ratios for the reactions may be employed for combustion kinetic modeling applications.

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M3 - Conference contribution

AN - SCOPUS:84946542786

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

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EP - 25

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

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Xu S, Lin MC. Ab initio chemical kinetics for N ₂ reaction with singlet and triplet CH ₂ radicals. In Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion". Combustion Institute. 2007. p. 22-25. (Fall Technical Meeting of the Eastern States Section of the Combustion Institute 2007 "Chemical and Physical Processes in Combustion").

Ab initio chemical kinetics for N ₂ reaction with singlet and triplet CH ₂ radicals

Abstract

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