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Hydrogen-bond assisted enormous broadening of infrared spectra of phenol-water cationic cluster: An ab initio mixed quantum-classical study
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10.1063/1.2434778
/content/aip/journal/jcp/126/7/10.1063/1.2434778
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/7/10.1063/1.2434778

Figures

Image of FIG. 1.
FIG. 1.

(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.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

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) .

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

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 .

Image of FIG. 6.
FIG. 6.

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.

Image of FIG. 7.
FIG. 7.

Short-time averaged IR spectra (, ) of . To facilitate visualization, 500 and are added to the intensity for TR1 and TR2, respectively.

Image of FIG. 8.
FIG. 8.

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.

Image of FIG. 9.
FIG. 9.

(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).

Tables

Generic image for table
Table I.

Interatomic distances (Å) of PhOH, , , and .

Generic image for table
Table II.

Normal mode frequencies of PhOH, , , and .

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/content/aip/journal/jcp/126/7/10.1063/1.2434778
2007-02-20
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hydrogen-bond assisted enormous broadening of infrared spectra of phenol-water cationic cluster: An ab initio mixed quantum-classical study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/7/10.1063/1.2434778
10.1063/1.2434778
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