High-rank quantum topological electrostatic potential: Molecular dynamics simulation of liquid hydrogen fluoride

Five bulk properties of liquid hydrogen fluoride were obtained by a molecular dynamics simulation at five temperatures between 203 and 273 K. The rigid-body interaction potential was designed with emphasis on the electrostatic contribution. The potential was expanded in spherical tensor multipole mo...

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Veröffentlicht in:	The Journal of chemical physics 2003-08, Vol.119 (8), p.4560-4566
Hauptverfasser:	Liem, S. Y., Popelier, P. L. A.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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