Quantum and classical non-adiabatic dynamics of Li2+Ne photodissociation

Abstract : The 3D photodissociation dynamics of Li2+Ne system is investigated by quantum calculations using the multi-configuration time-dependent Hartree (MCTDH) method and by classical simulations with the trajectory surface hopping (TSH) approach. Six electronic states of A' symmetry and two states of A" symmetry are involved in the process. Couplings in the excitation region and two conical intersections in the vicinity of the Franck–Condon zone control the non-adiabatic nuclear dynamics. A diabatic representation including all the states and the couplings is determined. Diabatic and adiabatic populations calculated for initial excitation to pure diabatic and adiabatic states lead to a clear understanding of the mechanisms governing the non-adiabatic photodissociation process. The classical and quantum photodissociation cross-sections for absorption in two adiabatic states of the A' symmetry are calculated. A remarkable agreement between quantum and classical results is obtained regarding the populations and the absorption cross-sections.
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Brigitte Pouilly, Maurice Monnerville, David Zanuttini, Benoit Gervais. Quantum and classical non-adiabatic dynamics of Li2+Ne photodissociation. Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2015, 48, pp.025202. ⟨10.1088/0953-4075/48/2/025202⟩. ⟨hal-01225789⟩



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