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Updated: May 24, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Rotational excitation of H2O by para-H2 from an adiabatically reduced dimensional potential
Yohann Scribano1, Alexandre Faure, David Lauvergnat
1Laboratoire Interdisciplinaire Carnot de Bourgogne - UMR 6303, CNRS - Université de Bourgogne, 9 Ave. Alain Savary, B.P. 47870, F-21078 Dijon Cedex, France. Yohann.Scribano@u-bourgogne.fr
Abstract:
Cross sections and rate coefficients for low lying rotational transitions in H(2)O 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 et al. [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.
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