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Article Dans Une Revue Journal of Physical Chemistry A Année : 2013

Accurate Modeling of Infrared Multiple Photon Dissociation Spectra: The Dynamical Role of Anharmonicities

Résumé

The dynamical response of a molecular system to a macropulse typically produced by a free-electron laser is theoretically modeled over experimentally long times, within a realistic kinetic Monte Carlo framework that incorporates absorption, stimulated emission, spontaneous emission, and dissociation events. The simulation relies on an anharmonic potential energy surface obtained from quantum chemistry calculations. Application to cationic naphthalene yields a better agreement with measurements than the anharmonic linear absorption spectrum, thus emphasizing the importance of specific dynamical effects on the spectral properties.
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Dates et versions

hal-03030516 , version 1 (30-11-2020)

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Citer

Pascal Parneix, Marie Basire, Florent Calvo. Accurate Modeling of Infrared Multiple Photon Dissociation Spectra: The Dynamical Role of Anharmonicities. Journal of Physical Chemistry A, 2013, 117 (19), pp.3954-3959. ⟨10.1021/jp402459f⟩. ⟨hal-03030516⟩
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