✦ LIBER ✦

The transition state and barrier heights for the reaction O(3P) +HCl→OH+Cl

✍ Scribed by Mark S. Gordon; Kim K. Baldridge; David E. Bernholdt; Rodney J. Bartlett

Book ID: 103028486
Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 305 KB
Volume: 158
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)87319-1

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✦ Synopsis

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 experimental observations that the product OH is rotationally hot. At the highest level of theory, CCSDT-I with the MC-3 I lG( 2df, 2pd) basis set, the forward and reverse classical harrier heights are predicted to be 1 I and 9 kcal/mol, respectively.

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