ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
An adiabatic reaction path for hydrogen abstraction from methane by methyl is computed by quantum chemical methods and then symmetrized by properly defining the reaction coordinate. The theoretical barriers are then fitted with the barriers defined by the parabolic and Eckart functions. Rate constants for the hydrogen and deuterium-abstraction processes via tunneling at low temperatures are then computed.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560410211
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