Theoretical kinetic study of the formation reactions of methanol and methyl hypohalites in the gas phase

J Mol Model. 2009 Sep;15(9):1061-6. doi: 10.1007/s00894-009-0461-x. Epub 2009 Feb 11.

Abstract

CH(3)OX molecules (X = H, F, Cl and Br) can be formed in the atmosphere by the CH(3) + OX and CH(3)O + X recombination reactions. In the present study the results of a theoretical analysis of the kinetics and thermochemistry of this class of reactions are presented. The molecular properties of the reactants and products were derived from ab initio calculations. The high-pressure limiting rate constants for the recombination reactions were evaluated using a version of the statistical adiabatic channel model. The kinetic equations derived in this study allow a description of the kinetics of the reactions under investigation in the temperature range of 200-500 K.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Bromine / chemistry*
  • Chlorine / chemistry*
  • Computer Simulation
  • Fluorine / chemistry*
  • Gases / chemistry
  • Hydrogen / chemistry*
  • Kinetics
  • Methanol / chemistry*
  • Models, Chemical

Substances

  • Gases
  • Fluorine
  • Chlorine
  • Hydrogen
  • Bromine
  • Methanol