Rajagopala Rao, T. ; Guillon, G. ; Mahapatra, Susanta ; Honvault, P. (2015) Quantum dynamics of 16O + 36O2 and 18O + 32O2 exchange reactions The Journal of Chemical Physics, 142 (17). Article ID 174311. ISSN 0021-9606
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Official URL: http://aip.scitation.org/doi/abs/10.1063/1.4919860
Related URL: http://dx.doi.org/10.1063/1.4919860
Abstract
We present quantum dynamical investigations of 16O + 36O2 and 18O + 32O2 exchange reactions using a time-independent quantum mechanical method and an accurate global potential energy surface of ozone [Dawes et al., J. Chem. Phys. 135, 081102 (2011)]. Initial state-selected integral cross sections, rate constants, and Boltzmann averaged thermal rate constants are obtained and compared with earlier experimental and theoretical results. The computed thermal rate constants for the oxygen exchange reactions exhibit a negative temperature dependence, as found experimentally. They are in better agreement with the experiments than the previous studies on the same reactions.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| ID Code: | 103019 |
| Deposited On: | 01 Feb 2018 12:29 |
| Last Modified: | 01 Feb 2018 12:29 |
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