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Fifth-order two-dimensional Raman spectroscopy of liquid water, crystalline ice Ih and amorphous ices: Sensitivity to anharmonic dynamics and local hydrogen bond network structure
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10.1063/1.2232254
/content/aip/journal/jcp/125/8/10.1063/1.2232254
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/8/10.1063/1.2232254
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic pictures of 2D-Raman spectroscopy based on (a) equilibrium and (b) nonequilibrium molecular dynamics methods.

Image of FIG. 2.
FIG. 2.

(Color) 2D-Raman responses of liquid water, (a) , (b) , (c) , (d) , and (e) tensor elements.

Image of FIG. 3.
FIG. 3.

(Color) Contributions of (a) permanent, (b) interaction induced, and (c) cross terms between the permanent and interaction induced terms to the 2D-Raman response of liquid water.

Image of FIG. 4.
FIG. 4.

(Color) Contributions of (a) NL1, (b) NL2, and (c) Anh terms in Eqs. (13)–(15) to the 2D-Raman response of liquid water.

Image of FIG. 5.
FIG. 5.

(a) Sections at of NL1 (dashed line), Anh (dashed-dotted line), and total 2D-Raman (solid line) response of liquid water. (b) Contributions of librational (dashed line) and translational (solid line) to the Anh term (dashed-dotted line) in .

Image of FIG. 6.
FIG. 6.

(Color) 2D-Raman spectra of liquid water of tensor element . (a) The total spectrum and the contributions of (b) NL1, (c) NL2, and (d) Anh terms. Contours express the intensity of the spectra; brighter color for stronger intensity. Red is for the strongest.

Image of FIG. 7.
FIG. 7.

(Color) Definition of axes in ice Ih. Projections on (a) (0001) and (b) planes, respectively.

Image of FIG. 8.
FIG. 8.

Third-order 1D-Raman (a) responses and (b) spectra of ice Ih and liquid water. Solid, dashed, dashed-dotted, and dotted lines in (a) and (b) correspond to the result of the polarization direction parallel to , , and axes in ice Ih and liquid water, respectively. Solid and dashed lines are largely overlapped.

Image of FIG. 9.
FIG. 9.

(Color) 2D-Raman responses of ice Ih. (a) , (b) , and (c) . Contours express the intensity of the spectra; brighter color for stronger intensity. Red is for the strongest.

Image of FIG. 10.
FIG. 10.

Sections at of 2D-Raman responses of (a) , (b) , and (c) of ice Ih. Solid, dashed, and dashed-dotted lines correspond to total 2D-Raman response, librational, and translational contributions, respectively.

Image of FIG. 11.
FIG. 11.

(Color) 2D-Raman spectra of ice Ih. (a) , (b) , and (c) . Contours express the intensity of the spectra; brighter color for stronger intensity. Red is for the strongest.

Image of FIG. 12.
FIG. 12.

(Color) Three-body distribution functions of (a) LDA, (b) HDA, and (c) VHDA. Contours indicate the magnitude of ; brighter colors for larger magnitudes

Image of FIG. 13.
FIG. 13.

Third-order 1D-Raman (a) responses and (b) spectra. Solid, dashed, and dashed-dotted lines correspond to LDA, HDA, and VHDA, respectively.

Image of FIG. 14.
FIG. 14.

(Color) 2D-Raman responses of (a) LDA, (b) HDA, and (c) VHDA. Contours express the intensity of the spectra; brighter color for stronger intensity. Red is for the strongest.

Image of FIG. 15.
FIG. 15.

(Color) 2D-Raman spectra of (a) LDA, (b) HDA, and (c) VHDA. Contours express the intensity of the spectra; brighter color for stronger intensity. Red is for the strongest.

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/content/aip/journal/jcp/125/8/10.1063/1.2232254
2006-08-24
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Fifth-order two-dimensional Raman spectroscopy of liquid water, crystalline ice Ih and amorphous ices: Sensitivity to anharmonic dynamics and local hydrogen bond network structure
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/8/10.1063/1.2232254
10.1063/1.2232254
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