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Simulation of vibrational energy transfer in two-dimensional infrared spectroscopy of amide I and amide II modes in solution
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10.1063/1.2961020
/content/aip/journal/jcp/129/5/10.1063/1.2961020
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/5/10.1063/1.2961020

Figures

Image of FIG. 1.
FIG. 1.

Left: the amide I vibration. Right: the amide II vibration. The coordinate system used in the simulations and tables is indicated with arrows in the middle.

Image of FIG. 2.
FIG. 2.

The normalized autocorrelation functions for the amide vibrations in the gas phase basis, obtained by averaging over 1 (out of 4) ns of the MD simulation.

Image of FIG. 3.
FIG. 3.

The cross-correlation functions for the amide vibrations in the gas phase basis, obtained by averaging over 1 (out of 4) ns of the MD simulation.

Image of FIG. 4.
FIG. 4.

Experimental (dashed) and simulated (solid) linear spectra. The two vertical lines indicate the gas phase frequencies. The roman numerals label the experimental amide vibrations.

Image of FIG. 5.
FIG. 5.

The simulated 2D IR spectrum is shown for different waiting times. The spectra are shown for the magic angle polarization. The intensity is shown in ten steps between . Blue (solid) contours encode induced absorption peaks; bleaching and stimulated emission processes are shown as red (dashed) contours. Each spectrum is normalized to the maximum intensity.

Image of FIG. 6.
FIG. 6.

The calculated population transfer (solid line) is shown along with the relative cross peak intensity (dashed line, crosses indicate data points) extracted from the simulated 2D IR spectra with magic angle polarization and the exponential fit to the population transfer (dotted line).

Image of FIG. 7.
FIG. 7.

Upper panel: The calculated pump-probe signal with a broad pump and narrow probe in the amide I (solid line) and amide II (dashed line) regions. Lower panel: The calculated polarization anisotropy for the diagonal amide I (full line) and amide II (dashed line) regions. The crosses indicate data points.

Tables

Generic image for table
Table I.

The map parameters for the amide I and amide II frequencies and the coupling between them . The values for are given in . For the field coefficients the unit is and for the gradient coefficients the unit is . is the Hartree energy unit.

Generic image for table
Table II.

The map parameters for the amide I and amide II transition dipoles. The values for are given in D. For the field coefficients the unit is and for the gradient coefficients the unit is . D is the Debye dipole moment unit.

Generic image for table
Table III.

The correlation constants for the amide vibrations in the gas phase basis.

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/content/aip/journal/jcp/129/5/10.1063/1.2961020
2008-08-05
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Simulation of vibrational energy transfer in two-dimensional infrared spectroscopy of amide I and amide II modes in solution
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/5/10.1063/1.2961020
10.1063/1.2961020
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