Advanced

Temperature-dependent hydrogen-bond geometry in liquid water.

Modig, Kristofer LU ; Pfrommer, B G and Halle, Bertil LU (2003) In Physical Review Letters 90(7). p.1-075502
Abstract
We have determined the hydrogen-bond geometry in liquid water from 0 to 80 °C by combining measurements of the proton magnetic shielding tensor with ab initio density functional calculations. The resulting moments of the distributions of hydrogen-bond length and angle are direct measures of thermal disorder in the hydrogen-bond network.These moments, and the distribution functions that can be reconstructed from them, impose quantitative constraints on structural models of liquid water.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review Letters
volume
90
issue
7
pages
1 - 075502
publisher
American Physical Society
external identifiers
  • wos:000181090800021
  • scopus:0942287516
ISSN
1079-7114
DOI
10.1103/PhysRevLett.90.075502
language
English
LU publication?
yes
id
fa56ea23-63b2-4442-887c-7e4f5168fdce (old id 128085)
date added to LUP
2007-06-29 13:48:34
date last changed
2018-10-14 03:27:11
@article{fa56ea23-63b2-4442-887c-7e4f5168fdce,
  abstract     = {We have determined the hydrogen-bond geometry in liquid water from 0 to 80 °C by combining measurements of the proton magnetic shielding tensor with ab initio density functional calculations. The resulting moments of the distributions of hydrogen-bond length and angle are direct measures of thermal disorder in the hydrogen-bond network.These moments, and the distribution functions that can be reconstructed from them, impose quantitative constraints on structural models of liquid water.},
  author       = {Modig, Kristofer and Pfrommer, B G and Halle, Bertil},
  issn         = {1079-7114},
  language     = {eng},
  number       = {7},
  pages        = {1--075502},
  publisher    = {American Physical Society},
  series       = {Physical Review Letters},
  title        = {Temperature-dependent hydrogen-bond geometry in liquid water.},
  url          = {http://dx.doi.org/10.1103/PhysRevLett.90.075502},
  volume       = {90},
  year         = {2003},
}