53 research outputs found
Towards an effective potential for the monomer, dimer, hexamer, solid and liquid forms of hydrogen fluoride
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.Comment: LaTeX, 24 pages, 2 figures. For related papers see also
http://www.chim.unifi.it:8080/~valle
Plant Science Growth Development And Utilization Of Cultivated Plants
xii.676 hal.;ill.;26 c
Coated fertilizers
Volume: 11-15Start Page: 38End Page: 4
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