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A computational study of the reaction of methane with methyl radical

โœ Scribed by Richard D. Gilliom

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
372 KB
Volume
5
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

The activation energy and optimized transition-state geometry for the abstraction of a hydrogen atom from methane by methyl radical have been calculated by the semiempirical methods MIND0/3 and MNDo. These results are compared with other semiempirical and ab initio results. The MINDO/3 method, based upon accuracy of the computed energy of activation, appears to be the computational method of greatest reliability. A method of locating the transition state on semiempirical surfaces is demonstrated.

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