Theoretical kinetic study of the formation reactions of methanol and methyl hypohalites in the gas phase.
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.
Brudnik
Katarzyna
K
Department of Physical Chemistry, Wroclaw Medical University, pl. Nankiera 1, 50-140, Wroclaw, Poland.
Gola
Agnieszka A
AA
Jodkowski
Jerzy T
JT
D001966:Bromine / Q000737:chemistry*; D002713:Chlorine / Q000737:chemistry*; D003198:Computer Simulation; D005461:Fluorine / Q000737:chemistry*; D005740:Gases / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry*; D007700:Kinetics; D000432:Methanol / Q000737:chemistry*; D008956:Models, Chemical
D005740:Gases; D005461:Fluorine; D002713:Chlorine; D006859:Hydrogen; D001966:Bromine; D000432:Methanol