Transition states, trapped trajectories, and classical bound states embedded in the continuum
Transition states, trapped trajectories, and classical bound states embedded in the continuum
复制标题
连续体中的过渡态、俘获轨迹和经典束缚态
DOI：
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发表时间：
1978
期刊：
影响因子：
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通讯作者：
P. Pechukas
中科院分区：
文献类型：
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作者：
E. Pollak;P. Pechukas
我们表明，对于原子与双原子的经典共线碰撞中的原子交换反应，过渡态的最佳选择是嵌入连续体中的经典束缚态：三原子系统跨越势面相互作用区域的周期性振动。这些不稳定的束缚态也充当了形成分子碰撞中反应带边界的捕获轨迹的极限集，我们评论了该结果对计算产物状态分布的影响。给出了共线 H+H2 和 F+H2 反应的过渡态数值计算。
We show that the best choice of transition state, for the atom exchange reaction in a classical collinear collision of an atom with a diatomic, is a classical bound state embedded in the continuum: a periodic vibration of the triatomic system across the interaction region of the potential surface. These unstable bound states also serve as limit sets of the trapped trajectories that form the boundary of reactivity bands in molecular collisions, and we comment on the implications of this result for calculation of product state distributions. Numerical calculations of transition states are presented for the collinear H+H2 and F+H2 reactions.