6533b850fe1ef96bd12a82d0
RESEARCH PRODUCT
Kinetics of the formation reactions of trichloro- and tribromomethyl hypohalites and alcohols in the gas-phase: Theoretical study
Jerzy LeszczynskiAndrzej NowekJerzy T. JodkowskiKatarzyna Brudniksubject
Reaction rate constantComputational chemistryChemistryAb initio quantum chemistry methodsKineticsThermochemistryGeneral Physics and AstronomyPhysical chemistryMoleculePhysical and Theoretical ChemistryAtmospheric temperature rangeAdiabatic processGas phasedescription
Abstract The CX3OY molecules (X = Cl, Br and Y = H, F, Cl, Br) can be formed in the atmosphere by the recombination CX3 + OY and CX3O + Y reactions. In the present study the results of a theoretical analysis of the kinetics and thermochemistry of this class of reactions are performed. 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 200–400 K.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-02-01 | Chemical Physics Letters |