Influence of Anharmonicity of Bath Modes on Intramolecular Energy Transfer from a Local Mode

摘要

The effect of anharmonicity in the stretch and bend modes of benzene on the rate of energy flow from an excited CH stretch local mode is investigated using quasiclassical trajectories. Potential energy surfaces with varying degrees of anharmonicity are used in the calculations to determine which modes can be treated harmonically with out affecting the rate of energy transfer. The results show that it is necessary to treat the excited stretch mode anharmonically.