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

Shucheng Xu, Ming-Chang Lin

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-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 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
Pages22-25
Number of pages4
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
CountryUnited States
CityCharlottesville
Period21/10/0724/10/07

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