Quasi-classical and quantum dynamics of benzene overtone relaxation: early time (t⩽240 fs) intramolecular vibrational energy redistribution for CH(v=2) in a 15-mode model

A 15-mode benzene model, C6H, was used to investigate the role of out-of-plane degrees of freedom in intramolecular vibrational energy redistribution (IVR) in benzene and to examine how well quantum and classical dynamical models describe the local mode energy flow within a truncated system. Our results confirm the importance of the out-of-plane modes in early time. This particular reduced dimensionality model is of use in predicting the character of IVR in early time for 30-mode C6H6.