Jennifer Herdman - Intermolecular Potential Calculations for Polynuclear Aromatic Hydrocarbon Clusters

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  Publication Details (including relevant citation   information):

  Citation: Journal of Physical Chemistry   A 2008, 112, 6249-6256

  Co-Author: J. Houston Miller

  Institution: Department of Chemistry, The George   Washington University, Washington, District of Columbia 20052


  Calculations of intermolecular potentials are presented for   ****-molecular and hetero-molecular clusters of 24 peri-condensed   PAH spanning monomer masses ranging from 78 to 1830 Da. Binding   energies of ****-molecular dimers rise rapidly with molecular   size and asymptotically approach the experimentally established   exfoliation energy for graphite of 5.0 kJ mol-1  (carbon atom)-1. Binding energies of hetero-molecular   dimers correlate well with the reduced mass of the pair. From   calculations of ****-molecular stacks, binding energies ere   observed to increase with each added molecule and rise   asymptotically, approaching a limit which scales linearly with   monomer molecular mass. These results are reviewed in the context   of molecular growth in flames and in the context of astrophysical   observations.

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