Temperature-dependent hydrogen-bond geometry in liquid water.
(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:
https://lup.lub.lu.se/record/128085
- author
- Modig, Kristofer LU ; Pfrommer, B G and Halle, Bertil LU
- organization
- publishing date
- 2003
- 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
- 2016-04-01 11:45:46
- date last changed
- 2022-01-26 17:51:10
@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}}, doi = {{10.1103/PhysRevLett.90.075502}}, volume = {{90}}, year = {{2003}}, }