非谐势垒的磁通-磁通关联函数
The Flux-Flux Correlation Function for Anharmonic Barriers
摘要：
通量-通量关联函数形式主义是计算反应速率的标准且广泛使用的方法。本文介绍了一种利用经典和量子规范形从本质上解析地计算非简谐势垒的经典和量子通量-通量关联函数的方法。在量子的情况下，我们表明，量子标准形减少了计算的通量通量关联函数的一个有效的一维非谐势垒。详细地给出了四阶非简谐势垒的量子通量-通量关联函数的计算实例，并给出了量子力学微正则通量-通量关联函数的解析表达式。然后，我们给出了一个讨论的短时间和谐波的限制。
英文摘要：
The flux-flux correlation function formalism is a standard and widely used approach for the computation of reaction rates. In this paper we introduce a method to compute the classical and quantum flux-flux correlation functions for anharmonic barriers essentially analytically through the use of the classical and quantum normal forms. In the quantum case we show that the quantum normal form reduces the computation of the flux-flux correlation function to that of an effective one dimensional anharmonic barrier. The example of the computation of the quantum flux-flux correlation function for a fourth order anharmonic barrier is worked out in detail, and we present an analytical expression for the quantum mechanical microcanonical flux-flux correlation function. We then give a discussion of the short-time and harmonic limits.
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