Journal of Chemical Physics, Vol.121, No.5, 2067-2070, 2004
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 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. (C) 2004 American Institute of Physics.