Investigation of the orientational correlation of the molecules in liquid H2S with reverse Monte Carlo simulation

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Abstract

Reverse Monte Carlo simulation of liquid H2S has been performed on the basis of an X-ray and a neutron diffraction experiment, and the resulting structure is analysed in detail. Partial pair correlation functions, spatial distribution of the molecules around each other and the preferred relative orientation of the nearest neighbours are investigated. The orientational correlation of the molecules is discussed in terms of the coefficients of the spherical harmonic expansion of the orientational pair correlation function. It is found that H2S is not a closely packed liquid: the average first-shell coordination number of the molecules is about 8. This is found to be a direct consequence of the molecular shape, i.e., the excluded volume of the H atoms prevents the central molecule from being surrounded by more first-shell neighbours. The relative orientation of the molecules is found to be almost completely uncorrelated. Moreover, even the existing small correlation is confined to a rather small distance range and vanishes beyond about the third nearest neighbour.

Original languageEnglish
Pages (from-to)939-946
Number of pages8
JournalMolecular Physics
Volume93
Issue number6
Publication statusPublished - Apr 20 1998

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Neutron Diffraction
X-Rays
Molecules
Liquids
liquids
molecules
simulation
spherical harmonics
Neutron diffraction
coordination number
Spatial distribution
neutron diffraction
spatial distribution
Monte Carlo simulation
X rays
Atoms
expansion
coefficients
atoms
x rays

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Investigation of the orientational correlation of the molecules in liquid H2S with reverse Monte Carlo simulation. / Jedlovszky, P.

In: Molecular Physics, Vol. 93, No. 6, 20.04.1998, p. 939-946.

Research output: Contribution to journalArticle

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