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  Electronically nonadiabatic mechanism of the vibrational relaxation of NO in Ar: Rate coefficients from ab initio potentials and asymptotic coupling.

Dashevskaya, E. I., Litvin, I., Nikitin, E. E., & Troe, H. J. (2018). Electronically nonadiabatic mechanism of the vibrational relaxation of NO in Ar: Rate coefficients from ab initio potentials and asymptotic coupling. The Journal of Chemical Physics, 149(1): 014301. doi:10.1063/1.5038619.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-AEE2-C Version Permalink: http://hdl.handle.net/21.11116/0000-0003-48A3-4
Genre: Journal Article

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Dashevskaya, E. I.1, Author              
Litvin, I.1, Author              
Nikitin, E. E.1, Author              
Troe, H. 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: In this paper, the electronically nonadiabatic Landau-Zener (LZ) mechanism for the vibrational relaxation v = 1 → v = 0 of NO(X2Π) in collisions with Ar(S01) is discussed. It corresponds to nonadiabatic transitions between two crossing vibronic potential energy surfaces (PESs) originating from vibrational states of the collision complex and supported by two coupled electronic PESs. The LZ rate coefficients k10LZ are calculated within the uniform Airy approach in the reaction coordinate approximation with parameters derived from ab initio PESs and an asymptotic estimation of the Franck-Condon factor in the nonadiabatic coupling region. The rate coefficients are close to the experimental rate coefficients available over the range of 900-2500 K, where the electronically adiabatic Landau-Teller (LT) mechanism with the rate coefficients k10LT does not make a noticeable contribution to the total relaxation rate. The ratio k10LZ/k10LT increases with temperature and the LZ and LT mechanisms have comparable rates at about 4000 K.

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Language(s): eng - English
 Dates: 2018-07-022018-07-07
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.5038619
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Title: The Journal of Chemical Physics
Source Genre: Journal
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Pages: 10 Volume / Issue: 149 (1) Sequence Number: 014301 Start / End Page: - Identifier: -