Thermal behavior of a 13-molecule hydrogen cluster under pressure

Santamaria, Rubén; Soullard, Jacques; Jellinek, Julius
March 2010
Journal of Chemical Physics;Mar2010, Vol. 132 Issue 12, p124505
Academic Journal
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 the ordered-to-disordered state as exhibited by the cluster under different pressures and temperatures.


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