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The structure of liquid benzene

  • University of Cambridge
    ,
  • University of Oxford
Research Output: Contribution to journal Article Peer-review

Abstract

The interactions of aromatic groups have been identified as playing a crucial role in many systems of interest. Unfortunately, conventional atom-centered force fields provide only an approximate representation of these molecules owing to their failure to consider the quadrupole moment arising from the π electrons. In this paper the structure of liquid benzene, the prototypical aromatic system, is investigated using a novel approach to Monte Carlo simulation, parametrized against experimental thermodynamic data, which incorporates an explicit representation of the aromatic π electrons. In contrast to previous simulations of liquid benzene it is found that a perpendicular arrangement of benzene molecules is preferred to a parallel arrangement. This result is in good agreement with experimental data.

Publication Information

Output type

Research Output: Contribution to journal Article Peer-review

Original language

English

Pages from-to (Number of pages)

Pages 947-955

Journal (Volume, Issue Number)

Journal of Chemical Theory and Computation (Volume 2, Issue 4)

Publication milestones

  • Published - 01/01/2006

Publication status

Published - 01/01/2006

ISSN

1549-9618

External Publication IDs

  • handle.net: 10547/294686
  • Scopus: 33846211434

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