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A Monte-Carlo Study Of The Condensed Phases Of Biphenyl

Chakrabarti, A and Yashonath, S and Rao, CNR (1995) A Monte-Carlo Study Of The Condensed Phases Of Biphenyl. In: Molecular Physics, 84 (1). pp. 49-68.

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Abstract

Detailed calculations on the condensed phases of biphenyl have been carried out by the variable shape isothermal-isobaric ensemble Monte Carlo method. The study employs the Williams and the Kitaigorodskii intermolecular potentials with several intramolecular potentials available from the literature. Thermodynamic and structural properties including the dihedral angle distributions for the solid phase at 300 K and 110 K are reported, in addition to those in the liquid phase. In order to get the correct structure it is necessary to carry out calculations in the isothermal-isobaric ensemble. Overall, the Williams model for the intermolecular potential and Williams and Haigh model for the intramolecular potential yield the most satisfactory results. In contrast to the results reported recently by Baranyai and Welberry, the dihedral angle distribution in the solid state is monomodal or weakly bimodal. There are interesting correlations between the molecular planarity, the density and the intermolecular interaction.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Taylor & Francis Ltd.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 01 Apr 2009 06:59
Last Modified: 01 Apr 2009 06:59
URI: http://eprints.iisc.ernet.in/id/eprint/19140

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