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A computational study of the water-catalyzed reaction of chlonitromethane with the OH radical

✍ Scribed by Kosmas, Agnie M.; Papayannis, Demetrios K.; Tsiaras, Evangelos


Book ID
120535673
Publisher
Elsevier
Year
2013
Tongue
English
Weight
556 KB
Volume
1019
Category
Article
ISSN
2210-271X

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A computational study of the reaction of
✍ Richard D. Gilliom πŸ“‚ Article πŸ“… 1984 πŸ› John Wiley and Sons 🌐 English βš– 372 KB πŸ‘ 1 views

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