Theoretical investigation of highly excited vibrational states in DFCO: Calculation of the out-of-plane bending states and simulation of the intramolecular vibrational energy redistribution - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2007

Theoretical investigation of highly excited vibrational states in DFCO: Calculation of the out-of-plane bending states and simulation of the intramolecular vibrational energy redistribution

Résumé

A previously developed modified Davidson scheme C. Iung and F. Ribeiro, J. Chem. Phys. 121, 174105 2005 is applied to compute and analyze highly excited 2 , 6 eigenstates in DFCO. The present paper is also devoted to the simulations of the intramolecular vibrational energy redistribution IVR initiated by an excitation of the out-of-plane bending vibration n 6, n =2,4,6, . . . ,18, and 20 . The multiconfiguration time-dependent Hartree method is exploited to propagate the corresponding six-dimensional wave packets. A comprehensive comparison with experimental data as well as with previous simulations of IVR in HFCO G. Pasin et al. J. Chem. Phys. 124, 194304 2006 is presented.
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hal-00171302 , version 1 (12-09-2007)

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Gauthier Pasin, Christophe Iung, Fabien Gatti, Hans-Dieter Meyer. Theoretical investigation of highly excited vibrational states in DFCO: Calculation of the out-of-plane bending states and simulation of the intramolecular vibrational energy redistribution. Journal of Chemical Physics, 2007, 126, pp.024302. ⟨10.1063/1.2402920⟩. ⟨hal-00171302⟩
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