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Theoretical investigations on doped rare gas clusters with neutral or ionic atomic and diatomic impurities

AutorRodríguez-Cantano, Rocío ; González-Lezana, Tomás ; Villarreal, Pablo
Fecha de publicación15-sep-2016
CitaciónXXI European Conference on the Dynamics of Molecular Systems (2016)
ResumenHelium clusters formed with up to N ~ 70 atoms doped with an impurity X have been studied by means of Monte Carlo (MC) simulations and classical optimization algorithms [1]. The dopants under consideration are neutral atoms (Ca) [2,3] and diatoms (Rb2) [4-7], and anionic species He*- and He2 *-[8]. Energetics and structure of the corresponding HeN-X systems has been analyzed for different temperature ranges with a path integral MC (PIMC) approach. A variety of interaction potentials have been employed and the effect of their strength was studied in detail. Special emphasis is made on general issues such as the position of the impurity with respect to the helium cluster and the role of its internal degrees of freedom such as rotation.
DescripciónMOLEC 2016, Toledo (Spain), 11 - 16 September 2016
Aparece en las colecciones: (CFMAC-IFF) Comunicaciones congresos
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