Ab initio kinetics for the decomposition of monomethylhydrazine (CH 3NHNH2)

Peng Zhang, Stephen J. Klippenstein, Hongyan Sun, Chung K. Law

Research output: Contribution to journalArticle

13 Scopus citations

Abstract

The decomposition kinetics of CH3NHNH2 (monomethylhydrazine) is studied with ab initio transition state theory-based master equation analyses. The simple NN and CN bond fissions to produce the radicals CH3NH + NH2 or CH3 + NHNH2 are expected to dominate the decomposition kinetics. The transition states for these two bond fissions are studied with variable reaction coordinate transition state theory employing directly determined CASPT2/aug-cc-pVDZ interaction energies. Orientation independent corrections for limitations in the basis set and for the effects of conserved mode geometry relaxation are included. The bond dissociation energies are evaluated at the QCISD(T)/CBS//B3LYP/6-311++G(d,p) level. The transition state theory analysis directly provides high pressure dissociation and recombination rate coefficients. Predictions for the pressure dependence and product branching in the dissociation of CH3NHNH 2 are obtained by solving the master equation.

Original languageEnglish (US)
Pages (from-to)425-432
Number of pages8
JournalProceedings of the Combustion Institute
Volume33
Issue number1
DOIs
StatePublished - Jan 10 2011

All Science Journal Classification (ASJC) codes

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

Keywords

  • Ab initio
  • Master equation
  • Monomethylhydrazine
  • Transition state theory

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