How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study
Author(s)
H. Hardy, Edme
G. Muller, Markus
S. Vogt, Patrick
Bratschi, Christoph
Kirchner, Barbara
Huber, Hanspeter
Bernhardt, Debra
Griffith University Author(s)
Year published
2003
Metadata
Show full item recordAbstract
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 ...
View more >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. 鲰03 American Institute of Physics.
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View more >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. 鲰03 American Institute of Physics.
View less >
Journal Title
Journal of Chemical Physics
Volume
119
Issue
12
Publisher URI
Copyright Statement
© 2003 American Institute of Physics: Reproduced in accordance with the copyright policy of the publisher: This journal is available online - use hypertext links.
Subject
History and Archaeology
Physical Sciences
Chemical Sciences
Engineering