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Nonlinear response of vibrational excitons: Simulating the two-dimensional infrared spectrum of liquid water
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10.1063/1.3139003
/content/aip/journal/jcp/130/20/10.1063/1.3139003
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/20/10.1063/1.3139003

Figures

Image of FIG. 1.
FIG. 1.

Double sided Feynman diagrams for the and phase matching conditions, see text. The red arrows indicate the closed time path loops used to calculate the contributions from these diagrams.

Image of FIG. 2.
FIG. 2.

Diagonal frequency anharmonicities. (a) Symmetric overtone , (b) antisymmetric overtone , and (c) intramolecular combination band , plotted as histograms vs their respective fundamental frequencies.

Image of FIG. 3.
FIG. 3.

Histograms of the fundamental transition dipole moment amplitudes as function of the respective transition frequencies. (a) Symmetric mode . (b) Antisymmetric mode .

Image of FIG. 4.
FIG. 4.

Coordinate system fixed on .

Image of FIG. 5.
FIG. 5.

(a) Fundamental frequency distribution of the symmetric (black), antisymmetric (red) OH stretching vibration, and combined symmetric and antisymmetric frequency distribution (green), blue: experimental linear spectrum (Ref. 56). (b) Overtone frequency distributions, symmetric overtone (black), antisymmetric overtone (red), and combination band (green).

Image of FIG. 6.
FIG. 6.

Spectrally integrated signals. (a) PP transients for parallel (ppol) and crossed (xpol) polarization of pump and probe pulses for two coupling regimes. (b) calculated from (a), green: experimental PA (Ref. 26). (c) calculated from (a).

Image of FIG. 7.
FIG. 7.

2DIR correlation spectra of the OH stretching vibration in for population times , 50, 100, 200, and 500 fs. Top panel: uncoupled system, bottom panel: . Each spectrum is normalized to its maximum.

Image of FIG. 8.
FIG. 8.

2DIR correlation spectra of the OH stretching vibration in for population times , 50, 100, and 200 fs. Top panel: experimental data (Ref. 26), bottom panel: corrected for experimental pulse spectrum and ad hoc population relaxation, see text. Each spectrum is normalized to its maximum. Figure adapted from Ref. 28.

Image of FIG. 9.
FIG. 9.

Double Fourier transform of the first (a) and second (b) terms of Eq. (27). As an example, we used the , water data shown in Fig. 7.

Image of FIG. 10.
FIG. 10.

2DIR correlation spectra of at for . (a) Full response, (b) GSB only, and (c) ESA extracted from (a) and (b). All spectra are normalized to the full response amplitude. Note the scales for each spectrum.

Tables

Generic image for table
Table I.

Calculated anharmonic frequencies in the gas phase (is in ).

Generic image for table
Table II.

Electrostatic ab initio map of the frequencies of the six states. The state represent the and quanta on symmetric O–H stretch and antisymmetric O–H stretch modes. Unit is in for and for .

Generic image for table
Table III.

Electrostatic ab initio map of the allowed transition dipole moments of the six states (linear part). The state represents the transition between the state and . The components of the transition dipole moments are always zero and and components are shown. Unit is in a.u. for and .

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/content/aip/journal/jcp/130/20/10.1063/1.3139003
2009-05-29
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nonlinear response of vibrational excitons: Simulating the two-dimensional infrared spectrum of liquid water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/20/10.1063/1.3139003
10.1063/1.3139003
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