I-T-2 Statistical Mechanics of Deformable Molecular Liquids: Thermal Expansion and Isomerization of Diatomic Molecules

Toyonori MUNAKATA (Kyoto Univ.), Shuhei YOSHIDA (Kyoto Univ.) and Fumio HIRATA

[Phys. Rev. E 54, 3687 (1996)]

Equilibrium two-body correlations in liquids composed of deformable molecules are formulated with use of the density functional theory and the interaction site formalism. As applications, we study two model systems, liquid nitrogen and simplified liquid n butane, in which each molecule has two stable bond lengths. The latter may be considered as a toy model to study conformational equilibrium.

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