Classical trajectory calculations of intramolecular vibrational energy redistribution. II. Phenol-water complex
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 spect...
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Veröffentlicht in: | The Journal of chemical physics 2004-08, Vol.121 (5), p.2067-2070 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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Zusammenfassung: | 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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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.1767812 |