research article
Ab initio molecular dynamics simulation of liquid hydrogen fluoride
We have performed an ab initio mol. dynamics (MD) simulation of the structure of liq. hydrogen fluoride. Our results exhibit a strong contraction of the hydrogen bond in going from the gas to the liq. phase. The local structure of the liq. resembles that of the solid with the appearance of short lived hydrogen-bonded zig-zag chains. We have also studied the dynamic properties of the system. When compared with previous MD and Monte Carlo simulations based on empirical potentials our calcns. allow us to resolve old controversies. [on SciFinder (R)]
Type
research article
Author(s)
Parrinello, Michele
Date Issued
1997
Published in
Volume
106
Issue
11
Start page
4658
End page
4664
Editorial or Peer reviewed
REVIEWED
Written at
EPFL
EPFL units
Available on Infoscience
February 27, 2006
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