Electric field gradients are highly pair-additive

Muller, Markus G., Kirchner, Barbara, Vogt, Patrick S., Huber, Hanspeter and Searles, Debra J. (2001) Electric field gradients are highly pair-additive. Chemical Physics Letters, 346 1-2: 160-162. doi:10.1016/S0009-2614(01)00949-6


Author Muller, Markus G.
Kirchner, Barbara
Vogt, Patrick S.
Huber, Hanspeter
Searles, Debra J.
Title Electric field gradients are highly pair-additive
Journal name Chemical Physics Letters   Check publisher's open access policy
ISSN 0009-2614
Publication date 2001-09-01
Sub-type Article (original research)
DOI 10.1016/S0009-2614(01)00949-6
Volume 346
Issue 1-2
Start page 160
End page 162
Total pages 3
Place of publication Amsterdam, Netherlands
Publisher Elsevier
Language eng
Abstract The electric field gradients at the central deuterons in one hundred clusters consisting of heavy water molecules, previously calculated in a supermolecular approach including many-body effects, is calculated assuming pair-additivity. Excellent pair-additivity of the electric field gradient is found for the water clusters. This result is confirmed for one hundred clusters extracted from a water-DMSO mixture. The use of pair-additivity results in substantial computer time savings in the quantum chemical calculation of the electric field gradients for nuclei in liquid systems using the so-called cluster approach, and hence their quadrupole coupling constants. It also permits the simulation of quadrupolar relaxation times from electric field gradient hypersurfaces obtained within the pair-additive approximation.
Keyword Quadrupole Coupling-Constant
Water
O-17
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
 
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