过渡金属催化剂上振动激发态甲烷的键断裂
Bond breaking in vibrationally excited methane on transition metal catalysts
摘要：
利用波包方法模拟了取向的CH 4和CD 4分子在平面上的散射，研究了单模振动激发在甲烷散射中的作用。所有九个内部振动都包括在内。在从32到128 kJ/mol的平移能范围内，我们发现，初始振动激发增强平移能向振动能的转移，并增加解离的入口通道的可访问性。我们的模拟预测，初始振动激发的非对称伸缩（nu_3），特别是对称伸缩（nu_1）模式将给出最高的甲烷解离概率的增强。
英文摘要：
The role of vibrational excitation of a single mode in the scattering of methane is studied by wave packet simulations of oriented CH4 and CD4 molecules from a flat surface. All nine internal vibrations are included. In the translational energy range from 32 up to 128 kJ/mol we find that initial vibrational excitations enhance the transfer of translational energy towards vibrational energy and increase the accessibility of the entrance channel for dissociation. Our simulations predict that initial vibrational excitations of the asymmetrical stretch (nu_3) and especially the symmetrical stretch (nu_1) modes will give the highest enhancement of the dissociation probability of methane.
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