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research article

Ab initio molecular dynamics simulation of liquid hydrogen fluoride

Roethlisberger, Ursula  
•
Parrinello, Michele
1997
The Journal of Chemical Physics

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)]

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Type
research article
DOI
10.1063/1.473988
Author(s)
Roethlisberger, Ursula  
Parrinello, Michele
Date Issued

1997

Published in
The Journal of Chemical Physics
Volume

106

Issue

11

Start page

4658

End page

4664

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
February 27, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/226143
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