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Bonding Properties of the Water Dimer: A Comparative Study of Density Functional Theories

โœ Scribed by Xu, Xin; Goddard, William A.


Book ID
115507695
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
87 KB
Volume
108
Category
Article
ISSN
1089-5639

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Water dimer properties in the gradient-c
โœ K. Laasonen; F. Csajka; M. Parrinello ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 192 KB

Using a gradient-corrected version of the local density approximation to the energy density functional we calculate the structural properties of the water dimer. We find that without gradient corrections the local density approximation gives realistic results for the intramolecular properties, but f