Path Integral Energy Landscapes for Water Clusters.
Path Integral Energy Landscapes for Water Clusters.
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DOI：
10.1021/acs.jctc.8b00675
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发表时间：
2018-12
影响因子：
5.5
通讯作者：
C. L. Vaillant;S. Althorpe;D. Wales
中科院分区：
文献类型：
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作者：
C. L. Vaillant;S. Althorpe;D. Wales
能量景观的离散化路径积分表示的水二聚体，三聚体和五聚体的本地化（经典）和离域极小值和过渡态的特点。过渡态是精确瞬子路径的有限温度近似，通常用于计算隧道分裂或反应速率。的路径积分景观的功能进行了探讨，从而阐明程序，可以有效地自动化时，在较大的系统中搜索瞬子。我们的工作不仅澄清了路径积分计算中的极小值和过渡态的作用，而且使我们能够分析量子到经典的转变。
The energy landscapes for a discretized path integral representation of the water dimer, trimer and pentamer are characterized in terms of the localized (classical) and delocalized minima and transition states. The transition states are finite-temperature approximations to the exact instanton path, and they are typically used to calculate the tunneling splittings or reaction rates. The features of the path integral landscape are explored, thus elucidating procedures that could usefully be automated when searching for instantons in larger systems. Our work not only clarifies the role of minima and transition states in path integral calculations but also enables us to analyze the quantum-to-classical transition.