Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
107 (1997), S. 10166-10176
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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 ab 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. © 1997 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.474152
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