Towards an effective potential for the monomer, dimer, hexamer, solid and liquid forms of hydrogen fluoride

Details Towards an effective potential for the monomer, dimer, hexamer, solid and liquid forms of hydrogen fluoride Towards an effective potential for the monomer, dimer, hexamer, solid and liquid forms of hydrogen fluoride

1999-03-03

arxiv.org/abs/cond-mat/9903051v2

Phys. Rev. B1 59 (1999) 13699-13706

Physics

Condensed Matter

Materials Science

LaTeX, 24 pages, 2 figures. For related papers see also http://www.chim.unifi.it:8080/~valle/

Scientific paper

10.1103/PhysRevB.59.13699

We present an attempt to build up a new two-body effective potential for hydrogen fluoride, fitted to theoretical and experimental data relevant not only to the gas and liquid phases, but also to the crystal. The model is simple enough to be used in Molecular Dynamics and Monte Carlo simulations. The potential consists of: a) an intra-molecular contribution, allowing for variations of the molecular length, plus b) an inter-molecular part, with three charged sites on each monomer and a Buckingham "exp-6" interaction between fluorines. The model is able to reproduce a significant number of observables on the monomer, dimer, hexamer, solid and liquid forms of HF. The shortcomings of the model are pointed out and possible improvements are finally discussed.

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