TITLE

Ab initio molecular dynamics simulation of liquid hydrogen fluoride

AUTHOR(S)
Rothlisberger, Ursula; Parrinello, Michele
PUB. DATE
March 1997
SOURCE
Journal of Chemical Physics;3/15/1997, Vol. 106 Issue 11, p4658
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Reports on the ab initio molecular dynamics simulation of the structure of liquid hydrogen fluoride. Strong contraction of the hydrogen bond in going from the gas to liquid phase; Local structure of the liquid resembling that of a solid with the appearance of short lived hydrogen-bonded zig-zag chains; Dynamical properties of the system.
ACCESSION #
4163270

 

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