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Journal of Chemical Physics / Volume 119 / Issue 12 / ARTICLES / Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

J. Chem. Phys. 119, 6184 (2003); http://dx.doi.org/10.1063/1.1602071 (10 pages)

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

Edme H. Hardy1, Markus G. Müller1, Patrick S. Vogt1, Christoph Bratschi1, Barbara Kirchner1, Hanspeter Huber1, and Debra J. Searles2

1Department of Chemistry, University of Basel, Klingelbergstr. 80, CH-4056 Basel, Switzerland
2School of Science, Griffith University, Brisbane, QLD 4111, Australia

(Received 23 May 2003; accepted 26 June 2003)

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. © 2003 American Institute of Physics.

© 2003 American Institute of Physics

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KEYWORDS and PACS

Keywords

quadrupole coupling, relaxation, digital simulation, liquid theory, molecular reorientation

PACS

  • 33.25.+k

    Nuclear resonance and relaxation

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1602071

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    R. Eggenberger, S. Gerber, H. Huber, D. Searles, and M. Welker, J. Chem. Phys. 97, 5898 (1992)JCPSA6000097000008005898000001.

    W. L. Jorgensen, J. Chandrasehkar, and J. D. Madura, J. Chem. Phys. 79, 926 (1983)JCPSA6000079000002000926000001.

    L. Olsen, O. Christiansen, L. Hemmingsen, S. P. A. Sauer, and K. V. Mikkelsen, J. Chem. Phys. 116, 1424 (2002)JCPSA6000116000004001424000001.

    P. L. Cummins, G. B. Bacskay, N. S. Hush, B. Halle, and S. Engström, J. Chem. Phys. 82, 2002 (1985)JCPSA6000082000004002002000001.

    E. H. Hardy, A. Zygar, M. D. Zeidler, M. Holz, and F. D. Sacher, J. Chem. Phys. 114, 3174 (2001)JCPSA6000114000007003174000001.


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