Path integral Monte Carlo investigations on doped helium clusters. Issue 1 (2nd January 2016)

• Record Type: Journal Article
• Authors: Rodríguez-Cantano, Rocío; González-Lezana, Tomás; Villarreal, Pablo
• Is Part Of: International reviews in physical chemistry. Volume 35:Issue 1(2016)
• Page Start: 37
• Page End: 68
• Publication Date: 2016-01-02
• Subjects: helium clusters; path integral Monte Carlo; Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1080/0144235X.2015.1132595
• Languages: English
• ISSNs: 0144-235X

Abstract

Abstract : 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.