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Determination of the water geometry in violuric acid monohydrate with a Monte Carlo simulation

✍ Scribed by J. N. Onuchic; G. Corongiu

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
509 KB
Volume
9
Category
Article
ISSN
0192-8651

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✦ Synopsis

The positions and orientations of water molecules in violuric acid crystals have been determined with the Metropolis Monte Carlo method. The interaction potentials between water and violuric acid needed in the simulation have been developed using ab initio calculations corrected for the basis set superposition error with the C. P. technique and fitted to atom-atom pairwise potentials. The agreement between experimental data and simulation results is good, proving that the interaction potentials can be used with confidence.

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