Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water.
The six-dimensional CC-pol interaction potential for the water dimer was used to predict properties of the dimer and of liquid water, in the latter case after being supplemented by a nonadditive potential. All the results were obtained purely from first principles, i.e., without any fitting to experimental data. Calculations of the vibration-rotation-tunneling levels of (H(2)O)(2) and (D(2)O)(2), a very sensitive test of the potential surface, gave results in good agreement with experimental high-resolution spectra. Also the virial coefficients and properties of liquid water agree well with measured values. The present model performs better than published force fields for water in a simultaneous reproduction of experimental data for dimer spectra, virials, and properties of the liquid.
Bukowski
Robert
R
Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA.
Szalewicz
Krzysztof
K
Groenenboom
Gerrit C
GC
van der Avoird
Ad
A