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Path integral Monte Carlo investigations on doped helium clusters
International Reviews in Physical Chemistry ( IF 6.1 ) Pub Date : 2016-01-02 , DOI: 10.1080/0144235x.2015.1132595
Rocío Rodríguez-Cantano , Tomás González-Lezana , Pablo Villarreal

One of the most commonly employed methods to study doped helium clusters is the path integral Monte Carlo (PIMC) approach. In this review we present results of recent investigations on a series of both atomic and diatomic dopants attached to droplets formed with up to 40 He atoms. Besides the comparison with similar studies existing in the literature, this work also gives the possibility to analyse different issues such as the role played by the He–impurity interaction in the overall geometry of the clusters, the inclusion of internal molecular degrees of freedom and the exchange permutation symmetry in the PIMC calculations. The study of the structure and energies of and at thermal equilibrium presented in this work thus covers most of the usual aspects treated for these kinds of doped systems.

中文翻译:

掺杂氦团簇的路径积分蒙特卡罗研究

研究掺杂氦簇最常用的方法之一是路径积分蒙特卡罗 (PIMC) 方法。在这篇综述中,我们展示了最近对一系列原子和双原子掺杂剂的研究结果,这些掺杂剂附着在由多达 40 个 He 原子形成的液滴上。除了与文献中现有的类似研究进行比较外,这项工作还提供了分析不同问题的可能性,例如 He-杂质相互作用在簇的整体几何结构中所起的作用、内部分子自由度的包含和在 PIMC 计算中交换置换对称性。因此,这项工作中提出的热平衡结构和能量的研究涵盖了对这些类型的掺杂系统进行处理的大多数常见方面。
更新日期:2016-01-02
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