Theoretical investigation of intramolecular vibrational energy redistribution in HFCO and DFCO induced by an external field

G. Pasin 1 C. Iung 1 F. Gatti 1 F. Richter 2 Céline Léonard 2 H.-D. Meyer 3
1 ICGM ICMMM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier
2 MSME - Laboratoire de Modélisation et Simulation Multi Echelle
3 Theoretische Chemie
Abstract : The present paper is devoted to a full quantum mechanical study of the intramolecular vibrational energy redistribution (IVR) in HFCO and DFCO. In contrast to our previous studies [Pasin et al., J. Chem. Phys. 124, 194304 (2006) and 126, 024302 (2007)], the dynamics is now performed in the presence of an external time-dependent field. This more closely reflects the experimental conditions. A six-dimensional dipole surface is computed. The multiconfiguration time-dependent Hartree method is exploited to propagate the corresponding six-dimensional wave packets. Special emphasis is placed on the excitation of the out-of-plane bending vibration and on the dissociation of the molecule. In the case of DFCO, we predict that it is possible to excite the out-of-plane bending mode of vibration and to drive the dissociation to DF + CO with only one laser pulse with a fixed frequency and without excitation of an electronic state.
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Submitted on : Friday, May 31, 2013 - 2:45:13 PM
Last modification on : Tuesday, May 28, 2019 - 2:06:10 PM

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G. Pasin, C. Iung, F. Gatti, F. Richter, Céline Léonard, et al.. Theoretical investigation of intramolecular vibrational energy redistribution in HFCO and DFCO induced by an external field. Journal of Chemical Physics, American Institute of Physics, 2008, 129 (14), pp.144304. ⟨10.1063/1.2991411⟩. ⟨hal-00828685⟩

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