2002
DOI: 10.1063/1.1514652
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Vibrational spectroscopy of HOD in liquid D2O. II. Infrared line shapes and vibrational Stokes shift

Abstract: Articles you may be interested inInfrared spectra and tunneling dynamics of the N2-D2O and OC-D2O complexes in the v 2 bend region of D2OWe present semiclassical calculations of the infrared line shapes for the three intramolecular vibrations of dilute HOD in liquid D 2 O. In these calculations the vibrations of HOD are treated quantum mechanically, and the rotations and translations of all the molecules are treated classically. The approach and model, which is based on earlier work of Oxtoby and of Rey and Hy… Show more

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Cited by 183 publications
(232 citation statements)
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“…The TIP4P Stokes shift is very close to the value reported earlier using the same force field. 69 Compared with the earlier second type of simulations, 43,69 our line shapes are in better agreement with the experiment. The solvent shift does not show a clear improvement.…”
Section: δω(T) ≡ ω(T) -〈ω〉 and C Ij (T) Is Calculated Using The Wienesupporting
confidence: 77%
“…The TIP4P Stokes shift is very close to the value reported earlier using the same force field. 69 Compared with the earlier second type of simulations, 43,69 our line shapes are in better agreement with the experiment. The solvent shift does not show a clear improvement.…”
Section: δω(T) ≡ ω(T) -〈ω〉 and C Ij (T) Is Calculated Using The Wienesupporting
confidence: 77%
“…The OD stretch of HOD in H 2 O was examined for two reasons. First, it is a single local mode, which simplifies the absorption spectrum (24,25). Second, of considerable importance for the time resolved experiments is the fact that measurements on the OD stretch of dilute HOD in H 2 O eliminate vibrational excitation transfer (26).…”
Section: Resultsmentioning
confidence: 99%
“…49 Here, we present a detailed account of the vibrational echo experiments on AOT reverse micelles that have been reported previously, 49 including new frequency-dependent data, as well as vibrational pump-probe experiments that examine the population dynamics of the hydroxyl stretch. Vibrational echo spectroscopy [16][17][18]20,[50][51][52][53][54][55][56] is uniquely capable of determining system dynamics by removing the inhomogeneous broadening contribution from the line shape 16,[56][57][58][59][60][61][62] and tracking the underlying dynamics. 63, 64 The properties of hydrogen-bond networks can be studied using IR spectroscopy of the hydroxyl stretching mode, because of the strong influence of the number and strength of hydrogen bonds on the hydroxyl stretch frequency.…”
Section: Introductionmentioning
confidence: 99%
“…63, 64 The properties of hydrogen-bond networks can be studied using IR spectroscopy of the hydroxyl stretching mode, because of the strong influence of the number and strength of hydrogen bonds on the hydroxyl stretch frequency. 21,57,[65][66][67][68] A water molecule can form up to 4 hydrogen bonds of varying strengths; however, the number and strengths of the hydrogen bonds are not spectroscopically resolvable under the broad hydrogen-bonded hydroxyl stretch band. 21, 57 The evolution of the hydrogen bond network consists of fluctuations in the number and strengths of hydrogen bonds.…”
Section: Introductionmentioning
confidence: 99%
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