甲烷散射的十维波包模拟
Ten-dimensional wave packet simulations of methane scattering
摘要：
我们目前的结果波包模拟散射的定向甲烷分子从一个平面，包括所有九个内部振动。在平移能量高达96 kJ/mol，我们发现，散射几乎是完全弹性的。当分子撞击表面时的振动激发和相应的变形取决于势能面的一般特征。特别是，我们的模拟表明，甲烷解离的分子与表面的相互作用应导致一个拉长的平衡C-H键长接近表面。
英文摘要：
We present results of wavepacket simulations of scattering of an oriented methane molecule from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the scattering is almost completely elastic. Vibrational excitations when the molecule hits the surface and the corresponding deformation depend on generic features of the potential energy surface. In particular, our simulation indicate that for methane to dissociate the interaction of the molecule with the surface should lead to an elongated equilibrium C--H bond length close to the surface.
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