A NEW WATER POTENTIAL INCLUDING POLARIZATION - APPLICATION TO GAS-PHASE, LIQUID, AND CRYSTAL PROPERTIES OF WATER

We present a new set of potential function parameters for simulations involving water. This function has been used to calculate the energy and structure of water dimer, the second virial coefficient of gaseous water, the energy and density of liquid water, and the structural parameters and energy of sublimation of ice Ih and VII. Most of the results are in good agreement with experiments, but the second peak in the O-O radial distribution function of the liquid and the density of ice are less well represented. Nonetheless, the calculated H-bond energy distribution in the liquid has the properties found in other simulations which reproduce the first minimum and second peak in the radial distribution function, suggesting that the H bonding network found in the function is reasonable. © 1990 American Institute of Physics.