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A theoretical description of the polarization dependence of the sum frequency generation spectroscopy of the water/vapor interface
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10.1063/1.2046630
/content/aip/journal/jcp/123/14/10.1063/1.2046630
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/14/10.1063/1.2046630
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) SFG SSP TCF spectra for the water/vapor interface highlighting the spectral changes in the use of two different Morse potentials—the original Morse potential (dashed blue line), and a softer Morse potential (solid green line). The softer potential results in a shift of approximately in the stretching spectrum.

Image of FIG. 2.
FIG. 2.

(Color online) The (a) IR TCF spectra for liquid water, the (b) isotropic Raman TCF spectra for liquid water, and the (c) SFG SSP TCF spectra for the water/vapor interface highlighting the spectral changes in the use of two polarizability models—previous model (dashed blue line) and current model (solid green line).

Image of FIG. 3.
FIG. 3.

(Color online) SFG SSP spectra for the water/vapor interface for the entire water vibrational spectrum using TCF (solid green line) method and INM (dashed blue line) method.

Image of FIG. 4.
FIG. 4.

(Color online) SFG TCF spectra for the water/vapor interface in the stretching region for three polarizations: SSP (solid green line), PPP (dashed blue line), and SPS (dotted red line).

Image of FIG. 5.
FIG. 5.

(Color online) SFG TCF spectra for the water/vapor interface in the intermolecular region for three polarizations: SSP (solid green line), PPP (dashed blue line), and SPS (dotted red line).

Image of FIG. 6.
FIG. 6.

(Color) A snapshot of a water/vapor interface containing 216 water molecules featuring INMs from different regions of the spectra. The water molecule shown in blue is representative of a free mode at . The water molecule shown in green is representative of a wagging motion at . The water molecule shown in yellow highlights a translation perpendicular to the interface at . The water molecule shown in black highlights a translation parallel to the interface at .

Image of FIG. 7.
FIG. 7.

The probability distribution of the direction cosine from the surface normal of vectors pointing into the vapor.

Image of FIG. 8.
FIG. 8.

(Color online) Real (solid green line) and imaginary (dashed blue line) components of the (a) SFG SSP TCF spectra for the water/vapor interface and for (b) bulk water calculated as the Fourier–Laplace transform.

Image of FIG. 9.
FIG. 9.

(Color online) Real (solid green line) and imaginary (dashed blue line) components of the SFG SSP TCF spectra for the water/vapor interface for the stretching region. The arrows highlight three separate modes centered at , , and .

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/content/aip/journal/jcp/123/14/10.1063/1.2046630
2005-10-11
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A theoretical description of the polarization dependence of the sum frequency generation spectroscopy of the water/vapor interface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/14/10.1063/1.2046630
10.1063/1.2046630
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