Orientational correlations in molecular liquid SnI4

The Journal of Chemical Physics
László PusztaiShinji Kohara

Abstract

The total scattering structure factor of liquid tin tetraiodide (SnI(4)) has been interpreted by means of reverse Monte Carlo (RMC) modeling. From the sets of particle coordinates provided by RMC, which are consistent with experimental results within errors, partial radial distribution functions as well as correlation functions characterizing mutual orientations of molecules as a function of distance between molecular centers can be calculated. Interestingly and very much in contrast to liquids of symmetric XCl(4) molecules, the corner-to-face (or "Apollo")-type orientation of neighboring molecules has a significant (about 20%) occurrence in liquid SnI(4). Via comparison with a reference system, obtained by hard sphere Monte Carlo simulation, we demonstrate that intermolecular two-body correlations in liquid SnI(4) are determined largely by excluded volume (steric) effects; that is, intermolecular two-body interactions play only a minor role. On the other hand, as it is manifested in the large difference between the reference and "real" systems in terms of the orientational correlations, higher order interactions are indispensable. This feature can explain the extremely rich phase behavior of SnI(4) at high pressures.

References

Nov 15, 1994·Physical Review. B, Condensed Matter·O Gereben, L Pusztai
Sep 1, 2006·The Journal of Chemical Physics·László Pusztai, Robert L McGreevy
May 5, 2007·The Journal of Chemical Physics·Rossend Rey
Aug 21, 2007·The Journal of Chemical Physics·Kazuhiro FuchizakiNozomu Hamaya
Aug 22, 2007·Journal of Physics. Condensed Matter : an Institute of Physics Journal·L Temleitner, L Pusztai

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Citations

Aug 21, 2009·The Journal of Chemical Physics·Rossend Rey
Dec 2, 2015·Chemical Reviews·Szilvia PothoczkiLászló Pusztai
Feb 9, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Takahiro Sakagami, Kazuhiro Fuchizaki
Mar 10, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Szilvia PothoczkiLászló Pusztai
Oct 22, 2013·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Hironori ShimakuraShin'ichi Takeda
Sep 9, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Kazuhiro FuchizakiNozomu Hamaya
Jun 24, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Kazuhiro FuchizakiTakuya Nishioka

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Methods Mentioned

BETA
x-ray diffraction

Software Mentioned

Apollo

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