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Communication: Benzene dimer—The free energy landscape
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/content/aip/journal/jcp/139/20/10.1063/1.4834855
2013-11-26
2014-07-25

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 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.

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Scitation: Communication: Benzene dimer—The free energy landscape
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/20/10.1063/1.4834855
10.1063/1.4834855
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