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

Da Hong Lu, William L. Hase

Research output: Contribution to journalArticle

65 Scopus citations

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 languageEnglish
Pages (from-to)7490-7497
Number of pages8
JournalThe Journal of Chemical Physics
Volume91
Issue number12
DOIs
StatePublished - 1989

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