Intermolecular Potential Calculations for Polynuclear Aromatic Hydrocarbons Clusters


16:00, 28th May 2008

Board Room, Department of Chemical Engineering

Seminar outline:

Calculations of intermolecular potentials are presented for homo-molecular and hetero-molecular clusters of 24 peri-condensed PAH spanning monomer masses ranging from 78-1830 Da. Binding energies of homo-molecular dimers rise rapidly with molecular size and asymptotically approach the experimentally established exfoliation energy for graphite of 5.0 kJ mol-1Carbon atom-1. Binding energies of hetero-molecular dimers correlate well with the reduced mass of the pair. From calculations of homo-molecular stacks, binding energies were 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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