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Classical mechanics of intramolecular vibrational energy flow in benzene. V. Effect of zero-point energy motion

1989; American Institute of Physics; Volume: 91; Issue: 12 Linguagem: Inglês

10.1063/1.457273

1520-9032

Da-hong Lu, William L. Hase,

Quantum, superfluid, helium dynamics

Zero-point energy excitation has a profound effect on the relaxation of benzene CH and CD overtone states. Only adding a fraction of the zero-point energy for each normal mode in the initial conditions results in smaller overtone relaxation rates. If no zero-point energy is added to C6H6, the n=3 and 5 CH overtones do not relax within 1 ps. Adding zero-point energy to different types of normal modes has nonequivalent effects on overtone relaxation. Zero-point excitation of modes with HCC bend character is particularly effective in enhancing relaxation of the overtones.