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Article Dans Une Revue Journal of Chemical Physics Année : 2011

Carbonyl vibrational wave packet circulation in Mn 2 (CO) 10 driven by ultrashort polarized laser pulses

Résumé

The excitation of the degenerate E(1) carbonyl stretching vibrations in dimanganese decacarbonyl is shown to trigger wave packet circulation in the subspace of these two modes. On the time scale of about 5 ps, intramolecular anharmonic couplings do not cause appreciable disturbance, even under conditions where the two E(1) modes are excited by up to about two vibrational quanta each. The compactness of the circulating wave packet is shown to depend strongly on the excitation conditions, such as pulse duration and field strength. Numerical results for the solution of the seven-dimensional vibrational Schrödinger equation are obtained for a density functional theory based potential energy surface and using the multi-configuration time-dependent Hartree method.

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Dates et versions

hal-02022078 , version 1 (17-02-2019)

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Citer

Mahmoud Abdel-Latif, Oliver Kühn. Carbonyl vibrational wave packet circulation in Mn 2 (CO) 10 driven by ultrashort polarized laser pulses. Journal of Chemical Physics, 2011, 135 (8), pp.084314. ⟨10.1063/1.3629776⟩. ⟨hal-02022078⟩

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