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Preliminary observations on a new water–water potential
Author(s) -
Niesar U.,
Corongiu G.,
Huang M.J.,
Dupuis M.,
Clementi E.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360845
Subject(s) - water dimer , trimer , superposition principle , potential energy , liquid water , chemistry , water model , hypersurface , ab initio , dimer , molecular dynamics , computational chemistry , atomic physics , molecular physics , thermodynamics , physics , molecule , quantum mechanics , mathematics , hydrogen bond , mathematical analysis , organic chemistry
A new potential formula for water–water interactions has been proposed. It includes a polarization term to take many‐body effects explicitly into account. The potential parameters have been obtained by fitting about 250 ab initio calculated water trimer energies and about 350 water dimer energies. Two fittings are obtained: one with the basis set superposition error corrected, the other uncorrected. Molecular dynamics calculations for both potentials have been carried out for liquid water in order to compare the properties obtained from the potentials with each other and with experimental data where possible. Internal energy, pressure and some dynamical properties are found to be very sensitive to the potential hypersurface in use. Experimental data are generally enclosed between the two potentials.