Intermolecular potential calculations for polynuclear aromatic hydrocarbon clusters. 2008

Jennifer D Herdman, and J Houston Miller
Department of Chemistry, The George Washington University, Washington, District of Columbia 20052, USA.

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.

UI MeSH Term Description Entries

Related Publications

Jennifer D Herdman, and J Houston Miller
January 2005, The Journal of chemical physics,
Jennifer D Herdman, and J Houston Miller
January 1986, Comparative biochemistry and physiology. C, Comparative pharmacology and toxicology,
Jennifer D Herdman, and J Houston Miller
May 1979, Journal - Association of Official Analytical Chemists,
Jennifer D Herdman, and J Houston Miller
December 1993, Chemico-biological interactions,
Jennifer D Herdman, and J Houston Miller
May 1978, Bulletin of environmental contamination and toxicology,
Jennifer D Herdman, and J Houston Miller
March 2005, The journal of physical chemistry. A,
Jennifer D Herdman, and J Houston Miller
May 1996, Toxicology,
Jennifer D Herdman, and J Houston Miller
November 2010, Physical review letters,
Jennifer D Herdman, and J Houston Miller
May 1979, Bulletin of environmental contamination and toxicology,
Jennifer D Herdman, and J Houston Miller
July 1996, Biotechnology and bioengineering,
Copied contents to your clipboard!