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Transition states for chemical reactions I. Geometry and classical barrier height

✍ Scribed by Malick, David K.; Petersson, G. A.; Montgomery, John A.

Book ID
121810417
Publisher
American Institute of Physics
Year
1998
Tongue
English
Weight
369 KB
Volume
108
Category
Article
ISSN
0021-9606

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The transition state structure and associated energetics are investigated for the reaction 0 ('P) + HCI-OH +CI, using high quality ab initio electronic structure theory. All levels of theory in which correlation corrections are included predict the transition state to be bent, in agreement with expe