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- W2014096105 abstract "Theoretical investigations of molecule–surface scattering are performed using the multiconfiguration time-dependent Hartree method. Rotational and diffractive inelastic scattering of a rigid diatomic molecule from a corrugated static surface is investigated. The numerical simulations concern a five-dimensional N2/LiF(001) model system for collision energies ranging from 60 to 300 meV. A correction scheme of the energy distribution of the initial wave packet allows the simulation to be started close to the surface, in a region where the interaction potential is not negligible. The analysis of the propagated wave packet is performed using a combined flux operator/complex absorbing potential approach to extract partially summed transition probabilities and average energy transfers to selected internal modes. The scattering mechanism is investigated in detail. The surface corrugation is seen to damp the quantum interferences in the rotational excitation process and to induce rotational excitation to the low excited rotational states. The diffraction process and the impact of the initial rotational state of the diatom, in particular its initial orientation with respect to the surface, are discussed." @default.
- W2014096105 created "2016-06-24" @default.
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- W2014096105 date "2001-01-15" @default.
- W2014096105 modified "2023-10-15" @default.
- W2014096105 title "Rotational and diffractive inelastic scattering of a diatom on a corrugated surface: A multiconfiguration time-dependent Hartree study on N2/LiF(001)" @default.
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- W2014096105 doi "https://doi.org/10.1063/1.1332078" @default.
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