Further insight into the tunneling contribution to the vibrational relaxation of NO in Ar
2015 | Zeitschriftenartikel. Eine Publikation mit Affiliation zur Georg-August-Universität Göttingen.
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Further insight into the tunneling contribution to the vibrational relaxation of NO in Ar
Dashevskaya, E. I.; Litvin, I.; Nikitin, E. E. & Troe, J. (2015)
The Journal of Chemical Physics, 142(16) art. 164310. DOI: https://doi.org/10.1063/1.4919126
Dokumente & Medien
Details
- Autor(en)
- Dashevskaya, Elena I.; Litvin, Ilya; Nikitin, E. E.; Troe, Juergen
- Zusammenfassung
- 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.
- Erscheinungsdatum
- 2015
- Status
- published
- Herausgeber
- Amer Inst Physics
- Zeitschrift
- The Journal of Chemical Physics
- ISSN
- 1089-7690; 0021-9606