Microscopic distribution functions, structure, and kinetic energy of liquid and solid neon: Quantum Monte Carlo simulations

Autor(en)

Martin Neumann, Marco Zoppi

Abstrakt

We have performed extensive path integral Monte Carlo simulations of liquid and solid neon, in order to derive the kinetic energy as well as the single-particle and pair distribution functions of neon atoms in the condensed phases. From the single-particle distribution function n(r) one can derive the momentum distribution and thus obtain an independent estimate of the kinetic energy. The simulations have been carried out using mostly the semiempirical HFD-C2 pair potential by Aziz et al. [R. A. Aziz, W. J. Meath, and A. R. Allnatt, Chem. Phys. 79, 295 (1983)], but, in a few cases, we have also used the Lennard-Jones potential. The differences between the potentials, as measured by the properties investigated, are not very large, especially when compared with the actual precision of the experimental data. The simulation results have been compared with all the experimental information that is available from neutron scattering. The overall agreement with the experiments is very good. Œ2002 The American Physical Society.

Organisation(en)

Externe Organisation(en)

Consiglio Nazionale delle Ricerche

Journal

Physical Review E

Band

65

Anzahl der Seiten

15

ISSN

1539-3755

DOI

https://doi.org/10.1103/PhysRevE.65.031203

Publikationsdatum

2002

Peer-reviewed

Ja

ÖFOS 2012

1030 Physik, Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/7942aa26-7139-498b-a17b-9b1a409166b6