Energy distribution analysis of the wavepacket simulations of CH4 and CD4 scattering

Details Energy distribution analysis of the wavepacket simulations of CH4 and CD4 scattering Energy distribution analysis of the wavepacket simulations of CH4 and CD4 scattering

2000-03-14

arxiv.org/abs/physics/0003031v1

Surface Science 452, 179-190 (2000).

Physics

Chemical Physics

20 pages LaTeX, 1 figure (eps), to be published in Surf. Sci

Scientific paper

10.1016/S0039-6028(00)00322-8

The isotope effect in the scattering of methane is studied by wavepacket simulations of oriented CH4 and CD4 molecules from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the scattering is still predominantly elastic, but less so for CD4. Energy distribution analysis of the kinetic energy per mode and the potential energy surface terms, when the molecule hits the surface, are used in combination with vibrational excitations and the corresponding deformation. They indicate that the orientation with three bonds pointing towards the surface is mostly responsible for the isotope effect in the methane dissociation.

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