Computer simulations of liquid HF by a newly developed polarizable potential model

P. Jedlovszky, Renzo Vallauri

Research output: Contribution to journalArticle

51 Citations (Scopus)

Abstract

A new polarizable potential model of liquid HF is developed. The model is tested by comparing simulated thermodynamic and structural properties of liquid HF with experimental and ab initio molecular dynamics results. Properties of the isolated HF dimer obtained with this model are also compared with both ab initio and experimental data. It turns out that this model can describe the thermodynamic properties of liquid HF with a good accuracy in the entire temperature range of the liquid state at atmospheric pressure, and also give the energy and geometry of the isolated HF dimer in a good agreement with experimental and ab initio results. The obtained pair correlation functions of liquid HF agree also reasonably well with experimental and ah initio molecular dynamics findings, although the position of the peaks describing hydrogen bonding appears to be at 0.1-0.3 Å higher distances. Such a deviation is opposite to what has been observed with our previous nonpolarizable model, which resulted in peak positions generally at lower r values than the experimental and ab initio molecular dynamics data. This fact indicates that in spite of the still existing small deviations, the inclusion of the polarizability improves the potential model also from a structural point of view.

Original languageEnglish
Pages (from-to)10166-10176
Number of pages11
JournalThe Journal of Chemical Physics
Volume107
Issue number23
Publication statusPublished - Dec 15 1997

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computerized simulation
Computer simulation
Liquids
liquids
Molecular dynamics
molecular dynamics
Dimers
Thermodynamic properties
thermodynamic properties
dimers
deviation
Atmospheric pressure
Structural properties
atmospheric pressure
Hydrogen bonds
inclusions
Geometry
hydrogen
geometry
Temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Computer simulations of liquid HF by a newly developed polarizable potential model. / Jedlovszky, P.; Vallauri, Renzo.

In: The Journal of Chemical Physics, Vol. 107, No. 23, 15.12.1997, p. 10166-10176.

Research output: Contribution to journalArticle

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