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Updated: Jun 14, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Thermal behavior of a 13-molecule hydrogen cluster under pressure
Rubén Santamaria1, Jacques Soullard, Julius Jellinek
1Departamento de Física Téorica, Instituto de Física, Universidad Nacional Autonoma de México, A.P. 20-364, 01000 México, D.F., Mexico. rso@fisica.unam.mx
Abstract:
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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