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Computational Study of the Unimolecular Decomposition Pathways of Phenylperoxy Radical

โœ Scribed by Fadden, Michael J.; Barckholtz, Cynthia; Hadad, Christopher M.

Book ID
126770522
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
103 KB
Volume
104
Category
Article
ISSN
1089-5639

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Ab initio molecular orbital calculations with split-valence plus polarization basis sets and incorporating valenceelectron correlation have been performed to determine the equilibrium structure of ethyloxonium (I CH,CH,OH, 1 +) and examine its modes of unimolecular dissociation. An asymmetric struct