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Variational transition state rate constants for the reaction O(3P) + O3(1A1) → 2O2(X3Σg−)

✍ Scribed by N. Balakrishnan; G.D. Billing

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
447 KB
Volume
242
Category
Article
ISSN
0009-2614

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✦ Synopsis

Rate constants for the reaction O(3p)+ O3 (IAI) --, 202 (X 32g ) are reported using variational transition state theory. A semi-empirical potential energy surface based on a double many-body expansion method due to Varandas and Pais is used to obtain transition state information. The computed rate constants are found to be in good to satisfactory agreement with available theoretical and experimental results. Preliminary studies of the reverse reaction, with one O2 molecule in v = 0 and the other in 27 ~< v ~ 30 using a semiclassical wavepacket method reported recently show no reactivity on the potential energy surface used, contrary to some indirect evidence of reaction observed in recent experiments.

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