Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

M. Kreitmeir, H. Bertagnolli, Jens Jørgen Mortensen, M. Parrinello

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Abstract

Liquid hydrogen fluoride is a simple but interesting system for studies of the influence of hydrogen bonds on physical properties. We have performed ab initio molecular dynamics simulations of HF at several thermodynamic states, where we examine the microscopic structure of the liquid as well as its static and dynamic properties. The results obtained show good agreement with well established data, and, moreover, we were able to show significant changes within the structure depending on the system's temperature and density.
Original languageEnglish
JournalJournal of Chemical Physics
Volume118
Issue number8
Pages (from-to)3639-3645
ISSN0021-9606
DOIs
Publication statusPublished - 2003

Bibliographical note

Copyright (2003) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

  • SYSTEMS
  • HF
  • LIQUID WATER
  • SCATTERING
  • WANNIER FUNCTIONS
  • COMPUTER-SIMULATION
  • DENSITY
  • DEUTERIUM FLUORIDE

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