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  Electronic nonadiabatic effects in low temperature radical-radical reactions. I. C( 3P) + OH( 2Pi).

Maergoiz, A. I., Nikitin, E. E., & Troe, J. (2014). Electronic nonadiabatic effects in low temperature radical-radical reactions. I. C( 3P) + OH( 2Pi). The Journal of Chemical Physics, 141(4): 044302. doi:10.1063/1.4889996.

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Maergoiz, A. I.1, Autor           
Nikitin, E. E.1, Autor           
Troe, J.1, Autor           
Affiliations:
1Emeritus Group of Spectroscopy and Photochemical Kinetics, MPI for Biophysical Chemistry, Max Planck Society, ou_578625              

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 Zusammenfassung: The formation of collision complexes, as a first step towards reaction, in collisions between two open-electronic shell radicals is treated within an adiabatic channel approach. Adiabatic channel potentials are constructed on the basis of asymptotic electrostatic, induction, dispersion, and exchange interactions, accounting for spin-orbit coupling within the multitude of electronic states arising from the separated reactants. Suitable coupling schemes (such as rotational + electronic) are designed to secure maximum adiabaticity of the channels. The reaction between C( 3P) and OH( 2Pi) is treated as a representative example. The results show that the low temperature association rate coefficients in general cannot be represented by results obtained with a single (generally the lowest) potential energy surface of the adduct, asymptotically reaching the lowest fine-structure states of the reactants, and a factor accounting for the thermal population of the latter states. Instead, the influence of non-Born-Oppenheimer couplings within the multitude of electronic states arising during the encounter markedly increases the capture rates. This effect extends up to temperatures of several hundred K.

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Sprache(n): eng - English
 Datum: 2014-07-232014-07-28
 Publikationsstatus: Erschienen
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 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1063/1.4889996
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Titel: The Journal of Chemical Physics
Genre der Quelle: Zeitschrift
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Seiten: 17 Band / Heft: 141 (4) Artikelnummer: 044302 Start- / Endseite: - Identifikator: -