随时间振荡的场驱动化学反应中过渡态结构的持续性
Persistence of transition state structure in chemical reactions driven by fields oscillating in time
摘要：
受时变外力作用的化学反应一般不能通过过渡态势垒或分界面附近的固定瓶颈来描述。一个朴素的分割面连接到瞬时的，但移动的，障碍顶部也不能是无交叉的。我们在相空间中构造了一个在过渡态轨道上移动的分界面。这个表面是recrossing免费的哈密顿和耗散动力学。这是证实，即使是强烈的非谐障碍，使用模拟。因此，过渡态理论的力量适用于化学反应和其他活化过程，即使瓶颈是时间依赖的，并跨越空间移动。
英文摘要：
Chemical reactions subjected to time-varying external forces cannot generally be described through a fixed bottleneck near the transition state barrier or dividing surface. A naive dividing surface attached to the instantaneous, but moving, barrier top also fails to be recrossing-free. We construct a moving dividing surface in phase space over a transition state trajectory. This surface is recrossing-free for both Hamiltonian and dissipative dynamics. This is confirmed even for strongly anharmonic barriers using simulation. The power of transition state theory is thereby applicable to chemical reactions and other activated processes even when the bottlenecks are time-dependent and move across space.
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