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Updated: Aug 12, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Classical trajectory calculations of intramolecular vibrational energy redistribution. II. Phenol-water complex
Norifumi Yamamoto1, Eisaku Miyoshi
1Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka 816-8580, Japan.
Abstract:
Ab initio classical trajectory calculations have been applied to the intramolecular vibrational energy redistribution process of an O-H stretching vibration for phenol cation, [phenol]+, and its hydrogen-bonded water complex, [phenol-water]+. In phenol cation, a single narrow peak in the power spectrum, obtained by Fourier transformation of the autocorrelation function of its total momentum, indicates that the initial energy given to the O-H stretching oscillator of the phenol moiety is conserved and no energy flow occurs. On the other hand, for phenol-water cation, the calculated broadened power spectrum implies that the initial energy is not conserved and the energy flow causes an energy redistribution among various vibrational modes.
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