CH₄在Ni（100）表面离解的量子含时动力学研究

【作者】 董庆瑞；

【导师】 张庆刚；

【作者基本信息】 山东师范大学 ， 原子与分子物理， 2001， 硕士

【摘要】 一段时间以来，在分子反应动力学领域所面临的主要课题，是发展一种适用于多原子分子碰撞反应的精确计算方法。1999年，张增辉教授提出了用来处理多原子分子散射的半刚性振动转子靶（SVRT）模型，并成功用于多原子分子碰撞反应研究。在本文中，本文首次利用SVRT模型对CH₄在Ni（100）表面的离解反应进行了研究，在具体计算过程中，Ni表面分子被认为是静止的，且忽略了与表面相关的效应。在波包传播过程中，本文采用了分解算符法，为了避免波函数的边界反射，采用光学势吸收法以吸收反射波函数，而且为了减少计算量还用到了分立变量表象（DVR）。本文计算了总角动量为（J=1，J=5，J=7）的总反应几率，并对这些结果进行了分析比较。更多还原

【Abstract】 For some time , a major challenge in the field of quantum reaction dynamics was to develop quantitatively accurate methods for practical computational study of chemical reactions involving polyatomic molecules. In 1 999,the semirigid vibrating rotor target (SVRT) model was propose to treat reactive scattering invoving polyatomic molecules. In this thesis , using the SVRT model and the time-dependent quantum wave packet method , we study the quantum dynamics of dissociative adsorption of CH4 on Ni( 100) surface in the first time .The Ni surface is treated as static and the effect of weak surface correlation is neglected in our dynamics calculation. In the course of the quantum wave packet propagation, we used the split operator propagator , and employed an optical potential whice server to produce absorb the wave function near the boundary so that one may avoid the boundary reflection. Moreover, in order to low the size of the calculation ,we used the Discrete Variable Representation(DVR) . We calculated total reaction probabilities for total angular momentum J1 , J=5 and 1=7 for the reaction.更多还原