How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study

Hardy, Edme H., Muller, Markus G., Vogt, Patrick S., Bratschi, Christoph, Kirchner, Barbara, Huber, Hanspeter and Searles, Debra J. (2003) How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study. Journal of Chemical Physics, 119 12: 6184-6193. doi:10.1063/1.1602071

Attached Files (Some files may be inaccessible until you login with your UQ eSpace credentials)
Name Description MIMEType Size Downloads
UQ282844_OA.pdf Full text (open access) application/pdf 443.32KB 0

Author Hardy, Edme H.
Muller, Markus G.
Vogt, Patrick S.
Bratschi, Christoph
Kirchner, Barbara
Huber, Hanspeter
Searles, Debra J.
Title How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 2003-09
Sub-type Article (original research)
DOI 10.1063/1.1602071
Open Access Status File (Publisher version)
Volume 119
Issue 12
Start page 6184
End page 6193
Total pages 10
Place of publication Melville, NY, United States
Publisher A I P Publishing
Language eng
Formatted abstract
Model calculations to investigate the deuteron quadrupolar relaxation in liquid water are performed. Techniques not amenable to experiment, such as switching on and off the intermolecular or intramolecular electric field gradients and simulating rigid liquid water, give insight into the microscopic effects leading to relaxation. In experimental studies it is usually assumed that the deuteron quadrupolar relaxation is governed largely by the reorientational motion of an average electric field gradient, and the error in this assumption is readily extracted from the model calculations. As expected, this error is significant for deuterons in hydrogen bonds. These model calculations should provide a guide to better understanding of quadrupolar relaxation and experimental evaluation of relaxation.
Keyword Molecular-Dynamics Simulations
Electric-Field Gradients
Lattice Relaxation-Time
Initio Scf Calculations
Nmr Relaxation
Water
Ne-21
Mixture
Neon
D2O
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: Australian Institute for Bioengineering and Nanotechnology Publications
 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 13 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 11 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Created: Fri, 05 Oct 2012, 13:04:46 EST by System User on behalf of Scholarly Communication and Digitisation Service