A survey of the potential energy surface for the (benzene)13 cluster

Authors: Dwaipayan Chakrabarti, Tim Totton, Markus Kraft*, and David Wales

Abstract

We report on a survey of the potential energy surface for the 13-molecule benzene cluster, (C6H6)13, bound by an atom–atom intermolecular potential developed from first principles. The potential, which has an anisotropic repulsion term, is found to support distinct pairs of structures of C3, Ci, and S6 symmetry as low-lying minima, including a C3 global minimum. The organisation of the low-lying region of the potential energy surface suggests that one of the S6 structures is likely to act as a kinetic trap, hindering efficient relaxation to the global minimum, in agreement with the hypothesis that two isomers coexist in this system, suggested by spectroscopic experiments.


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Keywords: benzene, DFT, PAH, PAHAP, potential energy surface, SAPT(DFT),

Associated Project: Quantum Chemistry

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