2024-01-232024-01-232018BRITO, B. G. A. et al. Thermodynamic properties of solid molecular hydrogen by path integral Monte Carlo simulations. Chemical Physics Letters, Amsterdam, v. 691, p. 330-335, 2018. DOI: 10.1016/j.cplett.2017.11.043. Disponível em: https://doi.org/10.1016/j.cplett.2017.11.043. Acesso em: 19 jan. 2024.0009-2614e- 1873-4448https://doi.org/10.1016/j.cplett.2017.11.043The solid molecular hydrogen under hydrostatic pressure varying from 0 up to 2.2 GPa at low temperatures is studied by path-integral Monte Carlo simulations in the isothermal-isobaric ensemble. The quantum contribution to the vibrational energy lies between 40% and 90% of their total values. The zero-point energy increases with increasing pressure and the anharmonicity is more pronounced at low temperature and pressure. A satisfactory agreement between our simulation results and available experimental measurements has been achieved. At very low temperatures, the quantum effects are responsible for softening the molecular crystal in about 1 GPa in the studied range of pressureengAcesso RestritoArtigo10.1016/j.cplett.2017.11.043