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Water dimer properties in the gradient-corrected density functional theory

โœ Scribed by K. Laasonen; F. Csajka; M. Parrinello

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
192 KB
Volume
194
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

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 fails to give a correct description of the intermolecular interactions and the binding properties. Such defects can be remedied with the inclusion of the gradient corrections. The resulting dimer properties are in good agreement with more sophisticated quantum chemical calculations. The calculation has been performed using a plane wave expansion and a pseudopotential scheme. Thus it can be used to perform realistic Car-Parfinello-like molecular dynamics simulations of water.

The problem of water-water interaction is of such relevance to so many fields of science that numerous experimental [ 1 ] and theoretical efforts have been devoted to it . In its most simple form the problem involves only two molecules. This is the reason why the study of the water dimer has received so much attention, making it probably the best understood hydrogen-bonded system. Given its limited size very accurate quantum chemical methods have been applied to describe such a system. These methods however cannot be applied to much larger clusters, nor is the possibility of using them in an ab initio molecular dynamics calculation realistic. For this reason we investigate here the ability of density functional schemes to describe the properties of water, this being an essential preliminary step towards a Car-ParrineUo-like simulation of bulk water. It is in fact known that while the local density approximation (LDA) provides a good description of intra-

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