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Thermal behavior of a 13-molecule hydrogen cluster under pressure
2010
Journal of Chemical Physics
The thermal behavior of a 13-molecule hydrogen cluster is studied as a function of pressure and temperature using a combination of trajectory and density functional theory simulations. The analysis is performed in terms of characteristic descriptors such as caloric curve, root-mean-square bond length fluctuation, pair correlation function, velocity autocorrelation function, volume thermal expansion, and diffusion coefficients. The discussion addresses on the peculiarities of the transition from
doi:10.1063/1.3359460
pmid:20370131
fatcat:iu4ofylfvzbilkqzht5bgasfve