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Determination of the water geometry in violuric acid monohydrate with a Monte Carlo simulation
Author(s) -
Onuchic J. N.,
Corongiu G.
Publication year - 1988
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540090103
Subject(s) - monte carlo method , superposition principle , pairwise comparison , ab initio , statistical physics , basis (linear algebra) , computational chemistry , atom (system on chip) , ab initio quantum chemistry methods , molecule , chemistry , computational physics , geometry , physics , mathematics , computer science , statistics , quantum mechanics , embedded system
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.