Rotational excitation of H2O by para-H-2 from an adiabatically reduced dimensional potential - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2012

Rotational excitation of H2O by para-H-2 from an adiabatically reduced dimensional potential

Résumé

Cross sections and rate coefficients for low lying rotational transitions in H2O colliding with para-hydrogen pH(2) are computed using an adiabatic approximation which reduces the dimensional dynamics from a 5D to a 3D problem. Calculations have been performed at the close-coupling level using the recent potential of Valiron [J. Chem. Phys. 129, 134306 (2008)]. A good agreement is found between the reduced adiabatic calculations and the 5D exact calculations, with an impressive time saving and memory gain. This adiabatic reduction of dimensionality seems very promising for scattering studies involving the excitation of a heavy target molecule by a light molecular projectile.
Fichier non déposé

Dates et versions

hal-00761310 , version 1 (05-12-2012)

Identifiants

Citer

Yohann Scribano, Alexandre Faure, David Lauvergnat. Rotational excitation of H2O by para-H-2 from an adiabatically reduced dimensional potential. Journal of Chemical Physics, 2012, 136, pp.094109. ⟨10.1063/1.3690881⟩. ⟨hal-00761310⟩
66 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More