Thermal behavior of a 13-molecule hydrogen cluster under pressure

Rubén Santamaria, Jacques Soullard, Julius Jellinek
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
more » ... the ordered-to-disordered state as exhibited by the cluster under different pressures and temperatures.
doi:10.1063/1.3359460 pmid:20370131 fatcat:iu4ofylfvzbilkqzht5bgasfve