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Variational calculation of the rate of dissociation of ethenone into methylene and carbon monoxide on an ab initio determined potential energy surface

โœ Scribed by Yu, Jenwei; Klippenstein, Stephen J.


Book ID
121212977
Publisher
American Chemical Society
Year
1991
Tongue
English
Weight
1017 KB
Volume
95
Category
Article
ISSN
0022-3654

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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