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• W4249193622 endingPage "6821" @default.
• W4249193622 startingPage "6809" @default.
• W4249193622 abstract "The dynamics and kinetics of the abstraction reactions of H atoms with ethane and methanol have been studied using a quantum mechanical procedure. Bonds being broken and formed are treated with explicit hyperspherical quantum dynamics. The ab initio potential energy surfaces for these reactions have been developed from a minimal number of grid points (average of 48 points) and are given by analytical functionals. All the degrees of freedom except the breaking and forming bonds are optimized using the second order perturbation theory method with a correlation consistent polarized valence triple zeta basis set. Single point energies are calculated on the optimized geometries with the coupled cluster theory and the same basis set. The reaction of H with C2H6 is endothermic by 1.5 kcal/mol and has a vibrationally adiabatic barrier of 12 kcal/mol. The reaction of H with CH3OH presents two reactive channels: the methoxy and the hydroxymethyl channels. The former is endothermic by 0.24 kcal/mol and has a vibrationally adiabatic barrier of 13.29 kcal/mol, the latter reaction is exothermic by 7.87 kcal/mol and has a vibrationally adiabatic barrier of 8.56 kcal/mol. We report state-to-state and state-selected cross sections together with state-to-state rate constants for the title reactions. Thermal rate constants for these reactions exhibit large quantum tunneling effects when compared to conventional transition state theory results. For H+CH3OH, it is found that the CH2OH product is the dominant channel, and that the CH3O channel contributes just 2% at 500 K. For both reactions, rate constants are in good agreement with some measurements." @default.
• W4249193622 created "2022-05-12" @default.
• W4249193622 creator A5001219064 @default.
• W4249193622 creator A5085782648 @default.
• W4249193622 date "2004-10-01" @default.
• W4249193622 modified "2023-10-13" @default.
• W4249193622 title "<i>Ab initio</i> rate constants from hyperspherical quantum scattering: Application to H+C2H6 and H+CH3OH" @default.
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• W4249193622 doi "https://doi.org/10.1063/1.1789472" @default.
• W4249193622 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15473738" @default.
• W4249193622 hasPublicationYear "2004" @default.
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