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  Further insight into the tunneling contribution to the vibrational relaxation of NO in Ar.

Dashevskaya, E., Litvin, I., Nikitin, E. E., & Troe, J. (2015). Further insight into the tunneling contribution to the vibrational relaxation of NO in Ar. Journal of Chemical Physics, 142(16): 164310. doi:10.1063/1.4919126.

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Dashevskaya, E.I.1, Author              
Litvin, I.1, Author              
Nikitin, E. E.1, Author              
Troe, J.1, Author              
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1Emeritus Group of Spectroscopy and Photochemical Kinetics, MPI for Biophysical Chemistry, Max Planck Society, ou_578625              

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 Abstract: Tunneling corrections to Landau-Zener rate coefficients for the vibrational relaxation NO(X 2Π, v = 1) + Ar → NO(X 2Π, v = 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 underbarrier 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.

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Language(s): eng - English
 Dates: 2015-04-28
 Publication Status: Published online
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 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.4919126
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Title: Journal of Chemical Physics
Source Genre: Journal
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Pages: 9 Volume / Issue: 142 (16) Sequence Number: 164310 Start / End Page: - Identifier: -