Ab initio molecular dynamics simulation of liquid hydrogen fluoride

Rothlisberger, Ursula; Parrinello, Michele
March 1997
Journal of Chemical Physics;3/15/1997, Vol. 106 Issue 11, p4658
Academic Journal
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.


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