Density profile for oxygen atoms at the interface normalized to the bulk value. corresponds to the point that a fit of the profile using Eq. (9) reaches half the bulk value.
Theoretical and experimental (Ref. 15) real and imaginary parts of the resonant VSF susceptibility.
Theoretical calculations of the resonant susceptibility, real and imaginary parts, and comparison to results in the inhomogeneous limit.
Average number of hydrogen bonds to the H, , and total number of hydrogen bonds, , as a function of OH stretch frequency for HOD molecules at various positions in the interface.
Probability distribution of OH stretch frequencies for HOD molecules whose position is at the center of the interface decomposed into subdistributions for the 12 hydrogen-bonding classes.
Spectral density from Eq. (11) decomposed into distributions according to hydrogen-bonding class.
Schematic representation of the typical configurations of water molecules that contribute to the spectral density in order of importance from left to right in the top row and then left to right in the second row.
(Color online) Spectral densities of combinations of hydrogen-bonding classes. Top panel: total number of hydrogen bonds, ; middle panel: nondonors (N), single donors (S), and double donors (D); bottom panel: hydrogen-bonding status of the H, .
Weighted spatial density (see text) of oxygen atom positions relative to the center of the interface, which shows that the total spectral contribution is confined to within a few angstroms of the interface.
Contour plot of the weighted joint spectral-spatial density (see text). The scale on the contours is arbitrary.
Average OH bond orientation, , and average number of hydrogen bonds to the H, , as a function of the position in the interface.
Average total number of hydrogen bonds, , and fraction of the different classes of hydrogen bonds as a function of the position in the interface.
Empirical relationships for the transition frequency , position matrix element , dipole derivative , and polarizability derivatives and . , , and are the corresponding gas-phase values. The electric field , at the H atom and in the direction of the OH bond, is in a.u., as is the position matrix element. The correlation coefficient and rms deviation of each fit are also listed.
Labels for hydrogen-bonding classes. , , and are described in the text.
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