论文标题
关于经典反应率和布朗运动的首次问题
On the classical reaction rate and the first-time problems of Brownian motion
论文作者
论文摘要
我们已经开发了有效的技术来解决布朗运动的首次问题。根据弹性的时间尺度分离，我们表明，Eyring的传输系数（$κ$）等于一个（$κ__\ Mathrm {v} $），与与过渡状态理论相一致的吸收边界对应，这比一个（$κ_\ Mathrm {k} $）大于Kramers。我们还提出了通过分析屏障最大值的短时轨迹来确定反应速率的方法，并讨论与反应通量方法的关系以及反应坐标的重要性。
We have developed efficient techniques to solve the first-time problems of Brownian motion. Based on a time-scale separation of recrossings, we show that Eyring's transmission coefficient ($κ$) equals to the one ($κ_\mathrm{V}$) corresponding to an absorbing boundary consistent with the transition state theory, which is greater than the one ($κ_\mathrm{K}$) derived by Kramers. We also propose methods for reaction rate determination by analyzing short-time trajectories from the barrier maximum, and discuss the relation to the reactive flux method and the significance of reaction coordinates.
