Orientational correlations in molecular liquid Sn I4

L. Pusztai, Szilvia Pothoczki, Shinji Kohara

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

The total scattering structure factor of liquid tin tetraiodide (Sn I4) 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 X Cl4 molecules, the corner-to-face (or "Apollo")-type orientation of neighboring molecules has a significant (about 20%) occurrence in liquid Sn I4. Via comparison with a reference system, obtained by hard sphere Monte Carlo simulation, we demonstrate that intermolecular two-body correlations in liquid Sn I4 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 Sn I4 at high pressures.

Original languageEnglish
Article number064509
JournalThe Journal of Chemical Physics
Volume129
Issue number6
DOIs
Publication statusPublished - 2008

Fingerprint

Liquids
liquids
Molecules
molecules
Tin
reference systems
Phase behavior
radial distribution
Distribution functions
tin
distribution functions
interactions
occurrences
Scattering
scattering
simulation
Monte Carlo simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Orientational correlations in molecular liquid Sn I4. / Pusztai, L.; Pothoczki, Szilvia; Kohara, Shinji.

In: The Journal of Chemical Physics, Vol. 129, No. 6, 064509, 2008.

Research output: Contribution to journalArticle

Pusztai, L. ; Pothoczki, Szilvia ; Kohara, Shinji. / Orientational correlations in molecular liquid Sn I4. In: The Journal of Chemical Physics. 2008 ; Vol. 129, No. 6.
@article{0a03086d065946769fdf4888699cc6dd,
title = "Orientational correlations in molecular liquid Sn I4",
abstract = "The total scattering structure factor of liquid tin tetraiodide (Sn I4) 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 X Cl4 molecules, the corner-to-face (or {"}Apollo{"})-type orientation of neighboring molecules has a significant (about 20{\%}) occurrence in liquid Sn I4. Via comparison with a reference system, obtained by hard sphere Monte Carlo simulation, we demonstrate that intermolecular two-body correlations in liquid Sn I4 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 Sn I4 at high pressures.",
author = "L. Pusztai and Szilvia Pothoczki and Shinji Kohara",
year = "2008",
doi = "10.1063/1.2965820",
language = "English",
volume = "129",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "6",

}

TY - JOUR

T1 - Orientational correlations in molecular liquid Sn I4

AU - Pusztai, L.

AU - Pothoczki, Szilvia

AU - Kohara, Shinji

PY - 2008

Y1 - 2008

N2 - The total scattering structure factor of liquid tin tetraiodide (Sn I4) 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 X Cl4 molecules, the corner-to-face (or "Apollo")-type orientation of neighboring molecules has a significant (about 20%) occurrence in liquid Sn I4. Via comparison with a reference system, obtained by hard sphere Monte Carlo simulation, we demonstrate that intermolecular two-body correlations in liquid Sn I4 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 Sn I4 at high pressures.

AB - The total scattering structure factor of liquid tin tetraiodide (Sn I4) 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 X Cl4 molecules, the corner-to-face (or "Apollo")-type orientation of neighboring molecules has a significant (about 20%) occurrence in liquid Sn I4. Via comparison with a reference system, obtained by hard sphere Monte Carlo simulation, we demonstrate that intermolecular two-body correlations in liquid Sn I4 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 Sn I4 at high pressures.

UR - http://www.scopus.com/inward/record.url?scp=49749148457&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=49749148457&partnerID=8YFLogxK

U2 - 10.1063/1.2965820

DO - 10.1063/1.2965820

M3 - Article

VL - 129

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 6

M1 - 064509

ER -