Further insight into the tunneling contribution to the vibrational relaxation of NO in Ar
2015 | journal article. A publication with affiliation to the University of Göttingen.
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Dashevskaya, Elena I., Ilya Litvin, E. E. Nikitin, and Juergen Troe. "Further insight into the tunneling contribution to the vibrational relaxation of NO in Ar." The Journal of Chemical Physics 142, no. 16 (2015): 164310. https://doi.org/10.1063/1.4919126.
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- Authors
- Dashevskaya, Elena I.; Litvin, Ilya; Nikitin, E. E.; Troe, Juergen
- Abstract
- Tunneling corrections to Landau-Zener rate coefficients for the vibrational relaxation NO(X-2 Pi, nu = 1) + Ar -> NO(X-2 Pi, nu = 0) + Ar between 300 and 2000 K are determined employing ab initio potential energy surfaces calculated by the code provided by Alexander [J. Chem. Phys. 111, 7426 ( 1999)]. The calculations use a reaction coordinate approach and lead to vibronically nonadiabatic transition probabilities within the generalized Airy approximation as extended to the WKB under-barrier Landau-Lifshitz limit. The calculations confirm experimental evidence for an onset of major tunneling contributions to the relaxation rate at temperatures below about 900 K and rationalize large tunneling contributions at 300 K. These effects increase the rate coefficients by several orders of magnitude over the uncorrected Landau-Zener values and remove the large gap between the latter and experimental results. (C) 2015 AIP Publishing LLC.
- Issue Date
- 2015
- Status
- published
- Publisher
- Amer Inst Physics
- Journal
- The Journal of Chemical Physics
- ISSN
- 1089-7690; 0021-9606