<I>Ab initio</I> Molecular-Dynamics Study of Intermolecular Correlations in Liquid Se<SUB>0.5</SUB>Cl<SUB>0.5</SUB>

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  • Ab initio molecular-dynamics study of intermolecular correlations in liquid Se0.5Cl0.5

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Abstract

The structural properties of a molecular liquid consisting of Cl–Se–Se–Cl molecules are studied by ab initio molecular-dynamics simulations. The calculated structure factor is shown to be in good agreement with the experimental results. It is seen that while neighboring molecules have only a small effect on intramolecular parameters such as bond lengths and bond angles, the intermolecular orientational correlations depend largely on the distance between molecules. The interaction energy between two molecules is investigated to explore the molecular arrangement in the liquid state. A weak attractive interaction is found to exist among molecules, which plays an important role for short-range intermolecular correlations.

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