Molecular liquid TiCl4 and VCl4: Two substances, one structure?

Sz Pothoczki, L. Pusztai

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Neutron diffraction data obtained for liquid TiCl4 and VCl4 have been modelled by the Reverse Monte Carlo method. Structural models were produced which are consistent with experimental data within their uncertainties. Partial radial distribution functions and distance-dependent correlations between molecular orientations have been calculated directly from the resulting sets of particle coordinates. Comparison with reference systems, which were generated by hard sphere Monte Carlo simulations, was also carried out for estimating the information content of measured data. Some similarities were found between these simple (hard sphere like) reference systems and the corresponding real liquids; the two real liquids, on the other hand, show nearly indistinguishable structural features.

Original languageEnglish
Pages (from-to)38-40
Number of pages3
JournalJournal of Molecular Liquids
Volume145
Issue number1
DOIs
Publication statusPublished - Mar 15 2009

Fingerprint

reference systems
Liquids
liquids
Molecular orientation
Neutron diffraction
radial distribution
Distribution functions
Monte Carlo method
neutron diffraction
Monte Carlo methods
estimating
distribution functions
titanium tetrachloride
simulation
Monte Carlo simulation
Uncertainty

Keywords

  • Molecular liquids
  • Orientational correlations
  • Reverse Monte Carlo modelling
  • Structure

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry

Cite this

Molecular liquid TiCl4 and VCl4 : Two substances, one structure? / Pothoczki, Sz; Pusztai, L.

In: Journal of Molecular Liquids, Vol. 145, No. 1, 15.03.2009, p. 38-40.

Research output: Contribution to journalArticle

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