On the structure of liquid phosphorous tribromide (PBr3)

Barbara J. Gabrys, L. Pusztai, David G. Pettifor

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

We have interpreted the structure factor of liquid PBr3, as measured by Misawa et al (1990 J. Chem. Phys. 92 5486) on a pulsed neutron source, by means of reverse Monte Carlo (RMC) modelling. We have used the method of fixed neighbour constraints, which accounts for the flexibility of the molecules. From the RMC models, partial pair correlation functions and cosine distributions of intra-and inter-molecular angles were calculated. Comparisons with reference systems, which were generated by hard sphere Monte Carlo simulation, were also carried out. We were able to find unique orientational correlations in liquid PBr3 in terms of the cosine distribution of angles (the Br atom being in the centre), involving one intra-molecular P-Br and one inter-molecular nearest-neighbour distance.

Original languageEnglish
Article number335205
JournalJournal of Physics Condensed Matter
Volume19
Issue number33
DOIs
Publication statusPublished - Aug 22 2007

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reference systems
Neutron sources
Liquids
neutron sources
liquids
flexibility
Atoms
Molecules
atoms
molecules
simulation
Monte Carlo simulation

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

On the structure of liquid phosphorous tribromide (PBr3). / Gabrys, Barbara J.; Pusztai, L.; Pettifor, David G.

In: Journal of Physics Condensed Matter, Vol. 19, No. 33, 335205, 22.08.2007.

Research output: Contribution to journalArticle

Gabrys, Barbara J. ; Pusztai, L. ; Pettifor, David G. / On the structure of liquid phosphorous tribromide (PBr3). In: Journal of Physics Condensed Matter. 2007 ; Vol. 19, No. 33.
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