Messanae Universitas Studiorum

Translational kinetic energy of solid para-hydrogen by means of path integral Monte Carlo simulation

Neumann, M. and Zoppi, M. (1991) Translational kinetic energy of solid para-hydrogen by means of path integral Monte Carlo simulation. Accademia Peloritana dei Pericolanti Classe FF.MM.NN., 69. pp. 245-259.

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    Abstract

    Deep Inelastic Neutron Scattering (DINS) results on solid para-hydrogen bave been obtained recently by Herwig et al. [Phys. Rev, B41, 96 (1990)] from which the kinetic energy of the center of mass, dose to the ground state, was derived. By means of Path Integrai Monte Carlo computer simulation we have evaluated the same quantity at similar thermodynamic conditions. The two sets of results have been compared with excellent agreement. Also the pressure was computed from the simulation and compared with the equation of state for solid para-hydrogen given by Driessen and Silvera [J. Low Temp. Phys., 54, 361 (1984)]. Here the agreement is generally of lesser quality. The simulations were mainly done by assuming a spherical model for the para-hydrogen molecule, using the pairwise additive Lennard-Jones potential. However, one of the runs was also repeated using the spherical component of the intermolecular potential given by M.J. Norman et al. [J. Chem. Phys. 81, 3500 (1984)]. We observe that the use of a more realistic pair potential might improve the agreement with the experimental pressure.

    Item Type: Article
    Subjects: M.U.S. - Miscellanea > Atti Accademia Peloritana > Classe di Scienze Fisiche, Matematiche e Naturali > 1991 > Supplemento 1
    M.U.S. - Miscellanea > Atti Accademia Peloritana > Classe di Scienze Giuridiche, Economiche e Politiche > 1991 > Supplemento 1
    M.U.S. - Miscellanea > Atti Accademia Peloritana > Classe di Lettere, Filosofia e belle Arti > 1991 > Supplemento 1
    Divisions: UNSPECIFIED
    Depositing User: Dr M P
    Date Deposited: 03 Oct 2012 09:31
    Last Modified: 03 Oct 2012 09:31
    URI: http://cab.unime.it/mus/id/eprint/850

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