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Issue 16, 2016
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Dynamics and spectroscopy of CH2OO excited electronic states

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Abstract

The excited states of the Criegee intermediate CH2OO are studied in molecular dynamics simulations using directly potentials from multi-reference perturbation theory (MR-PT2). The photoexcitation of the species is simulated, and trajectories are propagated in time on the excited state. Some of the photoexcitation events lead to direct fragmentation of the molecule, but other trajectories describe at least several vibrations in the excited state, that may terminate by relaxation to the ground electronic state. Limits on the role of non-adiabatic contributions to the process are estimated by two different simulations, one that forces surface-hopping at potential crossings, and another that ignores surface hopping altogether. The effect of non-adiabatic transitions is found to be small. Spectroscopic implications and consequences for the interpretation of experimental results are discussed.

Graphical abstract: Dynamics and spectroscopy of CH2OO excited electronic states

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Publication details

The article was received on 04 Feb 2016, accepted on 29 Mar 2016 and first published on 29 Mar 2016


Article type: Paper
DOI: 10.1039/C6CP00807K
Phys. Chem. Chem. Phys., 2016,18, 10941-10946

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    Dynamics and spectroscopy of CH2OO excited electronic states

    J. Kalinowski, E. S. Foreman, K. M. Kapnas, C. Murray, M. Räsänen and R. Benny Gerber, Phys. Chem. Chem. Phys., 2016, 18, 10941
    DOI: 10.1039/C6CP00807K

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