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...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 2004-08, Vol.121 (5), p.2067-2070
Hauptverfasser: Yamamoto, Norifumi, Miyoshi, Eisaku
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1767812