Intermolecular Potential Calculations for Polynuclear Aromatic Hydrocarbon Clusters

作者：Jennifer D. Herdman, J. Houston Miller · 发表于：The Journal of Physical Chemistry A · 年份：2008 · DOI：10.1021/jp800483h · 被引用次数：136 · 研究领域：Advanced Chemical Physics Studies、Advanced Combustion Engine Technologies、Astrophysics and Star Formation Studies

Calculations of intermolecular potentials are presented for homo-molecular and hetero-molecular clusters of 24 peri-condensed PAH spanning monomer masses ranging from 78 to 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(-1) (carbon 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.