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| - Kinetics of the Hydrogen Abstraction •CH3 + Alkane → CH4 + Alkyl Reaction Class: AnApplication of the Reaction Class Transition State Theory
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| - Kinetics of the hydrogen abstraction reaction •CH3 + CH4 → CH4 + •CH3 is studied by a direct dynamicsmethod. Thermal rate constants in the temperature range of 300−2500 K are evaluated by the canonicalvariational transition state theory (CVT) incorporating corrections from tunneling using the multidimensionalsemiclassical small-curvature tunneling (SCT) method and from the hindered rotations. These results areused in conjunction with the Reaction Class Transition State Theory/Linear Energy Relationship (RC-TST/LER) to predict thermal rate constants of any reaction in the hydrogen abstraction class of •CH3 + alkanes.Our analyses indicate that less than 40% systematic errors on the average exist in the predicted rate constantsusing the RC-TST/LER method while comparing to explicit rate calculations the differences are less than100% or a factor of 2 on the average.
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