Kinetics of hydrogen abstraction reactions of monomethylhydrazine by OH radical

Hongyan Sun, Chung K. Law

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The kinetics of hydrogen abstraction reactions of monomethylhydrazine (MMH) by OH radical were investigated based on transition state theory with correction of quantum mechanical tunneling effects. The stationary points of the potential energy surfaces for the H-abstraction reactions were calculated at the CCSD(T)/6-311++G(d,p) level based on the geometries optimized by the BHandHLYP/6-311G(d,p) and MP2(full)/6-311G(d,p) methods. One MMH-OH preactivated complex and three MMH radical-H2O complexes were found on the potential energy surface with shallow wells. Intrinsic Reaction Coordinate (IRC) calculations were performed to confirm all transition states and their corresponding reactants and products. The total partition function of the target species was calculated with the framework of the rigid-rotor-harmonicoscillator approximation with the correction of internal rotations, and all the torsional motion on the single bonds between the heavy atoms were treated as hindered internal rotations. The calculated total rate coefficient on the H-abstractions of MMH + OH is in agreement with available experimental data.

Original languageEnglish (US)
Title of host publicationFall Meeting of the Eastern States Section of the Combustion Institute 2009
PublisherCombustion Institute
Pages152-158
Number of pages7
ISBN (Electronic)9781615676682
StatePublished - Jan 1 2009
EventFall Meeting of the Eastern States Section of the Combustion Institute 2009 - College Park, United States
Duration: Oct 18 2009Oct 21 2009

Publication series

NameFall Meeting of the Eastern States Section of the Combustion Institute 2009

Other

OtherFall Meeting of the Eastern States Section of the Combustion Institute 2009
CountryUnited States
CityCollege Park
Period10/18/0910/21/09

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Mechanical Engineering
  • Physical and Theoretical Chemistry

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  • Cite this

    Sun, H., & Law, C. K. (2009). Kinetics of hydrogen abstraction reactions of monomethylhydrazine by OH radical. In Fall Meeting of the Eastern States Section of the Combustion Institute 2009 (pp. 152-158). (Fall Meeting of the Eastern States Section of the Combustion Institute 2009). Combustion Institute.