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- A Smolyak sparse-grid scheme for the quantum dynamics of confined molecular hydrogen hal link

Auteur(s): Scribano Y.(Corresp.), Lauvergnat David

Conférence invité: Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems (Telluride, US, 2017-07-17)


Ref HAL: hal-01580148_v1
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Résumé:

We present in this talk the efficiency of the smolyak sparse grids for the desciption of molecular large amplitude motion. The method is applied to the calculation of the coupled translation-rotation eigenstates of H2 in water clathrate.