224
9 Applications: Aqueous Interfaces
B1
B2
B3
(a)
(b)
3000
3200
3400
3600
3800
0
2
4
6
8
|
χ
(2)
eff
|
2
(10
-42
m
4
V
-2
)
Wave number (cm -1 )
3000
3200
3400
3600
3800
0.0
0.2
0.4
0.6
0.8
Water, T = 293 K
Ice, T = 232 K
(c)
(d)
Fig. 9.2 (a, b) Schematic pictures of basal face of ice surface [71], where red and white symbols
denote oxygen and hydrogen, and the bilayers are labeled with B1, B2, . . . , in order from the
topmost layer to the bulk. In the magnified picture (b), upward and downward hydrogens of
bilayer-stitching hydrogen bonds are colored in green and blue, respectively. (c, d) Experimental
ice spectrum of SSP polarization at 232 K [113]. The inset (d) compares the ice and water spectra.
(Reprinted with permission from Ref. [113]. Copyright 2001 by American Physical Society)
The intense band and its temperature dependence of the ice surface were
reproduced by MD simulation [31, 35] using QM/MM calculation instead of the
classical polarizable MD simulation. These authors found that the band intensity at