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

SURFACE SCIENCE

卷:452

Article

Milot, R ; Jansen, APJ

关键词: alkanes;    computer simulations;    low index single crystal surfaces;    models of surface chemical reactions;   

DOI  :  10.1016/S0039-6028(00)00322-8

来源: Elsevier

【 摘 要 】

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 of up to 96 kJ mol(-1) 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 methane dissociation. (C) 2000 Elsevier Science B.V. All rights reserved.

【 授权许可】

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