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Communication: Benzene dimer-The free energy landscape

Tummanapelli, Anil Kumar and Vasudevan, Sukumaran (2013) Communication: Benzene dimer-The free energy landscape. In: Journal of Chemical Physics, 139 (20). 201102_1-201102_5.

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Official URL: http://dx.doi.org/10.1063/1.4834855

Abstract

Establishing the relative orientation of the two benzene molecules in the dimer has remained an enigmatic challenge. Consensus has narrowed the choice of structures to either a T-shape, that may be tilted, or a parallel displaced arrangement, but the relatively small energy differences makes identifying the global minimum difficult. Here we report an ab initio Car-Parrinello Molecular Dynamics based metadynamics computation of the free-energy landscape of the benzene dimer. Our calculations show that although competing structures may be isoenergetic, free energy always favors a tilted T-shape geometry at all temperatures where the bound benzene dimer exist. (C) 2013 AIP Publishing LLC.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Institute of Physics.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Depositing User: Francis Jayakanth
Date Deposited: 06 Jan 2014 08:57
Last Modified: 06 Jan 2014 08:57
URI: http://eprints.iisc.ac.in/id/eprint/48107

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