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Molecular dynamics simulation of clathrates: noble gases in the cages of $\beta$-hydroquinone

Santikary, P and Yashonath, S and Rao, CNR (1992) Molecular dynamics simulation of clathrates: noble gases in the cages of $\beta$-hydroquinone. In: Chemical Physics Letters, 192 (4). pp. 390-394.

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Abstract

Molecular dynamics calculations of Ne and Ar in the cages of $\beta$-hydroquinone have been carried out. Radial distribution of the guest atoms, energy distribution functions, mean square displacements and power spectra have been obtained. The guest atoms are found to be completely entrapped in the cages, with Ar performing restricted one-dimensional motion and Ne performing restricted three-dimensional motion.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 30 Oct 2006
Last Modified: 19 Sep 2010 04:31
URI: http://eprints.iisc.ernet.in/id/eprint/8287

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