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首页> 外文期刊>The Journal of Chemical Physics >ACTIVATED RATE PROCESSES - ANHARMONIC CORRECTIONS TO THE QUANTUM RATE
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ACTIVATED RATE PROCESSES - ANHARMONIC CORRECTIONS TO THE QUANTUM RATE

机译：活化的速率过程-量子速率的无氨校正

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摘要

Escape of a particle from a metastable potential, whose motion is governed by the generalized Langevin equation, is a common model of many chemical and physical activated processes in condensed phase. In the intermediate-to-strong damping regime the rate of escape is controlled by the particle dynamics near the barrier top. Since Kramers, the parabolic barrier approximation is commonly used to get the expression for the rate in this regime. We consider the influence of anharmonic corrections to the potential barrier on the quantum rate and get leading order corrections in terms of the inverse barrier height. New terms appearing in the quantum expression for the rate are associated with tunneling through the barrier and become important at low temperatures. The analytic theory is compared with recent numerically exact quantum simulations [M. Topaler and N. Makri, J. Chem. Phys. 101, 7500 (1994)]. (C) 1995 American Institute of Physics. [References: 39]
机译：粒子从亚稳势中逃逸，其运动受广义朗格文方程控制，是凝聚相中许多化学和物理活化过程的通用模型。在中到强阻尼状态下，逸散率由势垒顶部附近的粒子动力学控制。自Kramers以来，抛物线障碍逼近法通常用于获得该状态下速率的表达式。我们考虑非谐校正对势垒的影响，对量子速率的影响，并根据势垒反比高度获得前导校正。在速率的量子表达式中出现的新术语与穿过势垒的隧穿有关，并且在低温下变得很重要。将该解析理论与最近的精确数值量子模拟进行了比较[M． Topaler和N. Makri，化学杂志。物理101，7500（1994）]。 （C）1995年美国物理研究所。 [参考：39]

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