The histogram shows the distribution of the intra- and intermolecular couplings.
The linear absorption spectra calculated with the TAA (taken from Ref. 12) and NISE methods compared with the experimental data (Ref. 34).
The experimental 2DIR parallel-polarization spectra of bulk water from Ref. 26 (left) and the calculated 2DIR parallel-polarization spectra of bulk water (middle) and HOD in (right) at different waiting times. The contours are plotted equidistantly at 10% intervals between and of the signal. Red contours indicate excited-state absorption and blue contours indicate negative absorption (bleach).
The normalized frequency TCFs calculated for independent sites and including population transfer according to Eq. (12). The population decay, , is plotted as a dotted line for comparison.
The anisotropy calculated from the simulated pump-probe spectrum as in Eq. (13) (full line) compared with the result without coupling (dashed line), as would be appropriate for HOD in . The experimental data from Refs. 25 and 26, scaled to start at 0.4, are given with boxes and circles, respectively.
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