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Integrated and dispersed photon echo studies of nitrile stretching vibration of 4-cyanophenol in methanol
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10.1063/1.3140402
/content/aip/journal/jcp/130/20/10.1063/1.3140402
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/20/10.1063/1.3140402

Figures

Image of FIG. 1.
FIG. 1.

Infrared absorption spectra of nitrile stretching vibrations of 4CP and 4CX in methanol solutions. The symbols represent experimental data, and the solid curves are the spectra calculated by using the FFCFs that are retrieved from global fitting analyses of integrated photon echo signals.

Image of FIG. 2.
FIG. 2.

DVE spectra of nitrile stretching vibrations of 4CP and 4CX in methanol solutions. The symbols represent experimental data, and the solid curves are the spectra calculated by using the FFCFs that are retrieved from global fitting analyses of integrated photon echo signals. The waiting time is 200 fs in this case.

Image of FIG. 3.
FIG. 3.

Integrated photon echo signals vs the first delay time . Here, the waiting time varies from 500 to 2000 fs. Those of 4CP and 4CX are plotted in figures (a) and (b), respectively. The power spectra of integrated photon echo signals (at ) are shown in (c) and the corresponding scan integrated photon echo signals are shown in the inset.

Image of FIG. 4.
FIG. 4.

Transient grating signals of 4CP and 4CX.

Image of FIG. 5.
FIG. 5.

FFCFs of the nitrile stretching vibrations. The FFCFs (solid lines) of 4CP and 4CX obtained from the QM/MM MD simulations and theoretical model in Eq. (8) are plotted in (a). The FFCFs (dashed lines) retrieved from the global fitting analyses of integrated photon echo signals are shown in the same figure (a) for the sake of comparison. The numerically simulated IR absorption spectra of nitrile stretching vibrations, which were obtained by using the FFCFs from the QM/MM MD simulations, are compared with the experimental data (open squares and circles).

Image of FIG. 6.
FIG. 6.

Atom types of 4CP and 4CX. The atomic partial charges that are obtained from the QM/MM MD simulation trajectories are given in Table II.

Image of FIG. 7.
FIG. 7.

(a) Distributions of the nearest methanol H-atom around the CN nitrogen atom with respect to the H-bond angle . (b) Angle distributions of the hydrogen-bonded methanol molecules around OH group or atom in 4CP and 4CX, respectively.

Tables

Generic image for table
Table I.

Amplitudes and decay constants of the two exponentially decaying functions used to model the FFCFs [see Eq. (2)].

Generic image for table
Table II.

Average atomic partial charges (in electron’s charge) of 4CP and 4CX in methanol solutions, which are obtained from the QM/MM MD trajectories. The corresponding atom types are shown in Fig. 6.

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/content/aip/journal/jcp/130/20/10.1063/1.3140402
2009-05-27
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Integrated and dispersed photon echo studies of nitrile stretching vibration of 4-cyanophenol in methanol
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/20/10.1063/1.3140402
10.1063/1.3140402
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