The Quantum Dynamics Research of Polyatomic Molecule Dissociative Abs orption on Metal Surface
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摘要: 利用SVRT模型计算CD4在Ni(1 0 0 )表面的解离几率随动能的变化关系,给出对应初始状态 (v=1 ,2 ,3 ,j=1 )和(v=2 ,j=1 ,3 ,5 )时的计算结果 ,画出了解离关系曲线. The variation of dissociational probability of CD 4 on Ni (1 00) surface with its kinetic energy is calculated by using SVRT model and the ti me-dependent quantum wave packet method. The dissociative curvs of the states (v=1, 2, 3, j=1) and (v=2, j=1, 3, 5) are presented.
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关键词:
- 半刚性振动转子靶模型 /
- 解离几率 /
- 含时波包
Abstract: The variation of dissociational probability of CD 4 on Ni (1 00) surface with its kinetic energy is calculated by using SVRT model and the ti me-dependent quantum wave packet method. The dissociative curvs of the states (v=1, 2, 3, j=1) and (v=2, j=1, 3, 5) are presented. -
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