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首页> 外文期刊>The Journal of Chemical Physics >Proton transfer reactions in model condensed-phase environments: Accurate quantum dynamics using the multilayer multiconfiguration time-dependent Hartree approach
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Proton transfer reactions in model condensed-phase environments: Accurate quantum dynamics using the multilayer multiconfiguration time-dependent Hartree approach

机译：模型凝聚相环境中的质子转移反应：使用多层多配置时间相关Hartree方法的精确量子动力学

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摘要

The recently proposed multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) approach to evaluating reactive quantum dynamics is applied to two model condensed-phase proton transfer reactions. The models consist of a one-dimensional double-well "system" that is bilinearly coupled to a "bath" of harmonic oscillators parameterized to represent a condensed-phase environment. Numerically exact quantum-mechanical flux correlation functions and thermal rate constants are obtained for a broad range of temperatures and system-bath coupling strengths, thus demonstrating the efficacy of the ML-MCTDH approach. Particular attention is focused on the regime where low temperatures are combined with weak system-bath coupling. Under such conditions it is found that long propagation times are often required and that quantum coherence effects may prevent a rigorous determination of the rate constant.
机译：最近提出的多层多配置时变Hartree（ML-MCTDH）方法用于评估反应性量子动力学，被应用于两个模型的凝聚相质子转移反应。这些模型由一维双井“系统”组成，该系统以双线性方式耦合到参数化表示冷凝相环境的谐波振荡器“浴池”。在宽范围的温度和系统-浴耦合强度下获得了数值精确的量子力学通量相关函数和热速率常数，从而证明了ML-MCTDH方法的有效性。特别要注意的是低温与系统-浴耦合较弱的环境。在这样的条件下，发现经常需要长的传播时间，并且量子相干效应可能阻止严格确定速率常数。

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