Ab Initio rate constants from hyperspherical quantum scattering: Application to H+C2H6 and H+CH3OH

Ab Initio rate constants from hyperspherical quantum scattering: Application to H+C2H6 and H+CH3OH

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Reaction kinetics of the abstraction reactions of hydrogen with ethane and methanol was investigated using hyperspherical quantum scattering. It was observed that the reaction of ethanol and hydrogen atoms was endothermic by 1.5 kcal/mol and had a vibrationally adiabatic barrier of 13.29 kcal/mol. I...

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Bibliographic Details
Main Authors:	Kerkenl, B, Clary, D
Format:	Journal article
Language:	English
Published:	2004

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