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

Steve Ndengue (1) , Yohann Scribano (2) , Fabien Gatti (3) , Richard Dawes (1)

1 Missouri S&T - Missouri University of Science and Technology
2 LUPM - Laboratoire Univers et Particules de Montpellier
3 ISMO - Institut des Sciences Moléculaires d'Orsay

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).

Domaines: Physique Quantique [quant-ph]; Agrégats Moléculaires et Atomiques [physics.atm-clus]; Chimie-Physique [physics.chem-ph]; Physique Numérique [physics.comp-ph]

Steve Ndengue, Yohann Scribano, Fabien Gatti, Richard Dawes. State-to-state inelastic rotational cross sections in five-atom systems with the multiconfiguration time dependent Hartree method. Journal of Chemical Physics, 2019, 151 (13), pp.134301. ⟨10.1063/1.5119381⟩. ⟨hal-02179642⟩