Classical Dynamics Study of Intramolecular Energy Flow in Benzene

摘要

Intramolecular vibrational energy redistribution in benzene and the high-energy spectroscopy of benzene are currently receiving a great deal of attention from both experimentalists and theorists. Interest is centered upon the rates and mechanisms by which energy initially localized in a C-H stretch becomes distributed throughout the molecule. The flow of energy from highly excited CH overtones in benzene is investigated by quasiclassical trajectory methods for atomic motions restricted to the molecular plane. Various initial conditions and potential-energy surfaces (harmonic and anharmonic) are examined. The results are in accord with the rapid energy transfer rates observed in experiments. Comparisons are made with other theoretical studies.