Abstract
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 C 6H6, 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.
Original language | English |
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Pages (from-to) | 7490-7497 |
Number of pages | 8 |
Journal | The Journal of Chemical Physics |
Volume | 91 |
Issue number | 12 |
DOIs | |
State | Published - 1989 |