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The effect of the symmetric and asymmetric stretching vibrations of CH4 on the O(P-3)+CH4 -> OH+CH3 reaction

Palma, J; Clary, DC; (2000) The effect of the symmetric and asymmetric stretching vibrations of CH4 on the O(P-3)+CH4 -> OH+CH3 reaction. Physical Chemistry Chemical Physics , 2 (18) 4105 - 4114.

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Abstract

We present a four-dimensional quantum scattering model to treat reactions of the type CH4+X --> CH3+XH. The most important feature of the model is that it allows the effect of the symmetric and asymmetric stretching vibrations of CH4 on reactivity to be studied. We used the model to study the CH4+O(P-3)--> CH3+OH reaction. We found that the symmetric stretch vibration is more efficient in promoting reaction than the asymmetric stretch. We also found that exciting any of these stretching modes produces an inverted population in the umbrella vibration of product CH3 while, for the reactants in the ground state, the population is non-inverted

Type:Article
Title:The effect of the symmetric and asymmetric stretching vibrations of CH4 on the O(P-3)+CH4 -> OH+CH3 reaction
Additional information:Journal Article 353RK Palma J Univ London Univ Coll, Dept Chem, 20 Gordon St, London WC1H 0AJ, England PHYS CHEM CHEM PHYS
Keywords:CL+CH4->HCL+CH3 REACTION, CL+CH4-REVERSIBLE-ARROW-HCL+CH3 REACTION, DIFFERENTIAL-CROSS-SECTIONS, H+CH4->H-2+CH3 REACTION, model, PHYS, population, POTENTIAL-ENERGY SURFACE, product, QUANTUM SCATTERING CALCULATIONS, RATE- CONSTANT, reaction dynamics, REACTION PROBABILITIES, REACTIVITY, scattering, STATE, TRANSITION-STATE THEORY
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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