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.
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22 September 2003
Research Article|
September 22 2003
How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study
Edme H. Hardy;
Edme H. Hardy
Department of Chemistry, University of Basel, Klingelbergstr. 80, CH-4056 Basel, Switzerland
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Markus G. Müller;
Markus G. Müller
Department of Chemistry, University of Basel, Klingelbergstr. 80, CH-4056 Basel, Switzerland
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Patrick S. Vogt;
Patrick S. Vogt
Department of Chemistry, University of Basel, Klingelbergstr. 80, CH-4056 Basel, Switzerland
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Christoph Bratschi;
Christoph Bratschi
Department of Chemistry, University of Basel, Klingelbergstr. 80, CH-4056 Basel, Switzerland
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Barbara Kirchner;
Barbara Kirchner
Department of Chemistry, University of Basel, Klingelbergstr. 80, CH-4056 Basel, Switzerland
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Hanspeter Huber;
Hanspeter Huber
Department of Chemistry, University of Basel, Klingelbergstr. 80, CH-4056 Basel, Switzerland
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Debra J. Searles
Debra J. Searles
School of Science, Griffith University, Brisbane, QLD 4111, Australia
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J. Chem. Phys. 119, 6184–6193 (2003)
Article history
Received:
May 23 2003
Accepted:
June 26 2003
Citation
Edme H. Hardy, Markus G. Müller, Patrick S. Vogt, Christoph Bratschi, Barbara Kirchner, Hanspeter Huber, Debra J. Searles; How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study. J. Chem. Phys. 22 September 2003; 119 (12): 6184–6193. https://doi.org/10.1063/1.1602071
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