(a) Configuration of cluster. The numbers in the parentheses index the atoms. (b) Experimental IR spectra of (i) PhOH (Ref. 18), (ii) (Ref. 18), (iii) (Ref. 19), (iv) [SFSEM spectrum (Ref. 20)], and (v) [KJSG spectrum (Ref. 26)]. See also the text.
Calculated IR spectra of (a) and (b) at the cluster energies of 8, 16, and . In order to facilitate visualization, we add 500 and to the intensities for 16 and , respectively.
Correlations of GO distance and the vibrational excitation energy for both and . The data are sampled in the AB-MQC procedures at (a) 8, (b) 16, and (c) .
Correlations of GO distance and the vibrational excitation energy. Here, the excitation energies are calculated without water molecules, although the sampled classical coordinates are the same as in Fig. 3 at (a) 8, (b) 16, and (c) , respectively.
The expected OH bond length, , as a function of the GO distance for . Classical geometries are sampled at the vibrational energy of . is defined by . The model function is given by .
Variation of (a) GO distance and (b) excitation energy of the phenolic OH stretching mode as functions of time. The solid, long-dashed, and short-dashed lines are for TR1, TR2, and TR3, respectively. The intermolecular motion is excited in TR1, while the para-CH stretching motion is excited in TR2. In TR3, the vertical excitation from the neutral to cationic state is simulated.
Short-time averaged IR spectra (, ) of . To facilitate visualization, 500 and are added to the intensity for TR1 and TR2, respectively.
Short-time averaged IR spectra of for (a) TR1 and (b) TR3. Each spectrum is given as a function of , as well as a excitation energy.
(a) Correlations of GO distance and electronic excitation energy for at . (b) The excitation energies are calculated without the effects of the solvated waters. Here, the sampled classical coordinates are the same as those in Fig. 3(a).
Interatomic distances (Å) of PhOH, , , and .
Normal mode frequencies of PhOH, , , and .
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