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Three-point frequency fluctuation correlation functions of the OH stretch in liquid water


Garrett-Roe, S; Hamm, P (2008). Three-point frequency fluctuation correlation functions of the OH stretch in liquid water. Journal of Chemical Physics, 128(10):104507.

Abstract

Characterizing the dynamics of the OH stretch in isotopically substituted liquid water (HOD in D2O) in terms of three-point frequency fluctuation correlation functions and joint probability densities shows that dynamics during hydrogen bond rearrangements occur primarily along a coordinate which is perpendicular to the spectroscopic coordinate. Molecular dynamics simulations show that three-point correlation functions are sensitive to this motion, unlike two-point correlation functions, and can select sets of trajectories which linger in the area of the transition state. Three-dimensional-infrared correlation spectroscopy could potentially measure these dynamics, though motional narrowing significantly changes the shape of the resulting spectra.

Characterizing the dynamics of the OH stretch in isotopically substituted liquid water (HOD in D2O) in terms of three-point frequency fluctuation correlation functions and joint probability densities shows that dynamics during hydrogen bond rearrangements occur primarily along a coordinate which is perpendicular to the spectroscopic coordinate. Molecular dynamics simulations show that three-point correlation functions are sensitive to this motion, unlike two-point correlation functions, and can select sets of trajectories which linger in the area of the transition state. Three-dimensional-infrared correlation spectroscopy could potentially measure these dynamics, though motional narrowing significantly changes the shape of the resulting spectra.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:14 March 2008
Deposited On:15 Jan 2009 16:28
Last Modified:03 Jun 2016 07:23
Publisher:American Institute of Physics
ISSN:0021-9606
Additional Information:Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics 2008, 128(10) and may be found at http://link.aip.org/link/?JCPSA6/128/104507/1
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:10.1063/1.2883660
PubMed ID:18345906
Permanent URL: http://doi.org/10.5167/uzh-8678

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