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Breakdown of the bounding properties of variational transition state theory and the Rayleigh quotient method

✍ Scribed by Drozdov, Alexander N.; Tucker, Susan C.

Book ID
121429936
Publisher
The American Physical Society
Year
2000
Tongue
English
Weight
173 KB
Volume
61
Category
Article
ISSN
1063-651X

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## Abstract We report variational transition‐state theory calculations for the OH + O~3~→ HO~2~ + O~2~ reaction based on the recently reported double many‐body expansion potential energy surface for ground‐state HO~4~ [Chem Phys Lett 2000, 331, 474]. The barrier height of 1.884 kcal mol^−1^ is comp