Nanometer range correlations between molecular orientations in liquids of molecules with perfect tetrahedral shape: CCl4, SiCl4, GeCl4, and SnCl4

Sz Pothoczki, L. Temleitner, P. Jóvári, S. Kohara, L. Pusztai

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

Neutron and x-ray weighted total scattering structure factors of liquid carbon, silicon, germanium, and tin tetrachlorides, CCl4, SiCl 4, GeCl4, and SnCl4, have been interpreted by means of reverse Monte Carlo modeling. For each material the two sets of diffraction data were modeled simultaneously, thus providing sets of particle coordinates that were consistent with two experimental structure factors within errors. From these particle configurations, partial radial distribution functions, as well as correlation functions characterizing mutual orientations of molecules as a function of distance between molecular centers were calculated. Via comparison with reference systems, obtained by hard sphere Monte Carlo simulations, we demonstrate that orientational correlations characterizing these liquids are much longer ranged than expected, particularly in carbon tetrachloride.

Original languageEnglish
Article number064503
JournalThe Journal of Chemical Physics
Volume130
Issue number6
DOIs
Publication statusPublished - 2009

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tetrachlorides
Molecular orientation
carbon tetrachloride
silicon tetrachloride
Germanium
Molecules
Carbon Tetrachloride
reference systems
Liquids
Silicon
liquids
radial distribution
Distribution functions
molecules
germanium
tin
Neutrons
Carbon
Diffraction
distribution functions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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AB - Neutron and x-ray weighted total scattering structure factors of liquid carbon, silicon, germanium, and tin tetrachlorides, CCl4, SiCl 4, GeCl4, and SnCl4, have been interpreted by means of reverse Monte Carlo modeling. For each material the two sets of diffraction data were modeled simultaneously, thus providing sets of particle coordinates that were consistent with two experimental structure factors within errors. From these particle configurations, partial radial distribution functions, as well as correlation functions characterizing mutual orientations of molecules as a function of distance between molecular centers were calculated. Via comparison with reference systems, obtained by hard sphere Monte Carlo simulations, we demonstrate that orientational correlations characterizing these liquids are much longer ranged than expected, particularly in carbon tetrachloride.

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