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Theoretical Investigations of Intramolecular Energy Transfer Rates and Pathways for Vinyl Bromide on an ab Initio Potential-Energy Surface

โœ Scribed by Rahaman, Asif; Raff, Lionel M.


Book ID
127292523
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
125 KB
Volume
105
Category
Article
ISSN
1089-5639

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Unimolecular dissociations of CFaH into (1) CF2(1AI ) + HF, (2) CF 3 + H and (3) CF2H + F were studied by means of RRKM and PST calculations on an ab initio potential energy surface. Activation energies for the three channels (1), ( 2) and (3) are 73.95, 108.20 and 130.02 kcal/mol at G2 level, respe