State-to-state inelastic rotational cross sections in ﬁve-atom systems with the multiconfiguration time dependent Hartree method

Steve Ndengue; Yohann Scribano; Fabien Gatti; Richard Dawes

doi:10.1063/1.5119381

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State-to-state inelastic rotational cross sections in ﬁve-atom systems with the multiconfiguration time dependent Hartree method

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State-to-state inelastic rotational cross sections in ﬁve-atom systems with the multiconfiguration time dependent Hartree method

Steve Ndengue, Yohann Scribano, Fabien Gatti and Richard Dawes

The Journal of Chemical Physics, Vol.151(13)

25/09/2019

DOI: https://doi.org/10.1063/1.5119381

Abstract

We present a MultiConfiguration Time Dependent Hartree (MCTDH) method as an attractive alternative approach to the usual quantum close-coupling method that approaches some computational limits in the calculation of rotational excitation (and de-excitation) between polyatomic molecules (here collisions between triatomic and diatomic rigid molecules).

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Title: State-to-state inelastic rotational cross sections in ﬁve-atom systems with the multiconfiguration time dependent Hartree method
Creators - without role: Steve Ndengue - Missouri University of Science and Technology
Yohann Scribano - Université de Montpellier, Laboratoire Univers et Particules de Montpellier - LUPM
Fabien Gatti - Université Paris-Saclay
Richard Dawes - Missouri University of Science and Technology
Publication Details: The Journal of Chemical Physics, Vol.151(13)
Identifiers: 9943762909311
Academic Unit: Laboratoire Univers et Particules de Montpellier - LUPM
Language: English
Resource Type: Journal article
Local Fields: hal-02179642