Intermolecular interactions in halogens: Bromine and iodine

Anisotropic atom-atom pair potentials are used to describe a variety of condensed-phase properties of bromine and iodine. The potential developed for bromine gives a good description of the experimental crystal structure, lattice frequencies and liquid structure factor, and of the published thermody...

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Bibliographic Details
Published in:Chemical physics letters 1988-04, Vol.145 (5), p.365-370
Main Authors: Rodger, P.Mark, Stone, Anthony J., Tildesley, Dominic J.
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Lattice dynamics
Phonon states and bands, normal modes, and phonon dispersion
Phonons and vibrations in crystal lattices
Physics
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Summary:Anisotropic atom-atom pair potentials are used to describe a variety of condensed-phase properties of bromine and iodine. The potential developed for bromine gives a good description of the experimental crystal structure, lattice frequencies and liquid structure factor, and of the published thermodynamic properties of the liquid. The shortage of experimental data for iodine makes it difficult to develop and test a good pair potential, but we have still managed to reproduce the observed structures of the liquid and crystal. The need for more extensive and more accurate experimental data on the physical properties of the condensed phases of these molecules is emphasized.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(88)80191-X