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.

[1]  E. Clementi,et al.  Non-additivity in water-ion-water interactions , 1980 .

[2]  Terry P. Lybrand,et al.  Calculation of free energy changes in ion–water clusters using nonadditive potentials and the Monte Carlo method , 1987 .

[3]  P. Kollman,et al.  Water–water and water–ion potential functions including terms for many body effects , 1985 .

[4]  Michiel Sprik,et al.  A polarizable model for water using distributed charge sites , 1988 .

[5]  E. Cota,et al.  Computer simulation of hexagonal ice , 1977 .

[6]  W. L. Jorgensen,et al.  Comparison of simple potential functions for simulating liquid water , 1983 .

[7]  J. Goodfellow.  Cooperative effects in water-biomolecule crystal systems. , 1982, Proceedings of the National Academy of Sciences of the United States of America.

[8]  Michael L. Klein,et al.  Intermolecular potential functions and the properties of water , 1982 .

[9]  E. Clementi,et al.  Nonadditivity of interaction in water trimers , 1980 .

[10]  Walter Kauzmann,et al.  The Structure and Properties of Water , 1969 .

[11]  R. Watts,et al.  Water-water pair interactions and the second virial coefficient of steam , 1974 .

[12]  J. Reimers,et al.  The structure, thermodynamic properties and infrared spectra of liquid water and ice , 1984 .

[13]  Giorgina Corongiu,et al.  Monte Carlo liquid water simulation with four-body interactions included , 1984 .

[14]  G. Kell.  Density, thermal expansivity, and compressibility of liquid water from 0.deg. to 150.deg.. Correlations and tables for atmospheric pressure and saturation reviewed and expressed on 1968 temperature scale , 1975 .

[15]  Alan K. Soper,et al.  A new determination of the structure of water at 25°C , 1986 .

[16]  O. Matsuoka,et al.  CI study of the water dimer potential surface , 1976 .

[17]  Larry A. Curtiss,et al.  Studies of molecular association in H2O and D2O vapors by measurement of thermal conductivity , 1979 .

[18]  D. Margoliash,et al.  Triple-dipole energies for H, He, Li, N, O, H2, N2, O2, NO, N2O, H2O, NH3 and CH4 evaluated using pseudo-spectral dipole oscillator strength distributions , 1978 .

[19]  G. Kell,et al.  PVT Properties of Water. II. Virial Coefficients in the Range 150°–450°C without Independent Measurement of Vapor Volumes , 1968 .

[20]  F. Stillinger,et al.  Improved simulation of liquid water by molecular dynamics , 1974 .

[21]  G. Scoles,et al.  Intermolecular forces via hybrid Hartree–Fock–SCF plus damped dispersion (HFD) energy calculations. An improved spherical model , 1982 .

[22]  N. Metropolis,et al.  Equation of State Calculations by Fast Computing Machines , 1953, Resonance.

[23]  M. Migliore,et al.  Hydration free energy for Li+ at infinite dilution with a three‐body ab initio potential , 1989 .

[24]  E. Clementi,et al.  Study of the structure of molecular complexes. IV. The Hartree‐Fock potential for the water dimer and its application to the liquid state , 1973 .

[25]  J. E. Quinn,et al.  Cooperative effects in simulated water , 1979, Nature.

[26]  J. R. Carl,et al.  Atom dipole interaction model for molecular polarizability. Application to polyatomic molecules and determination of atom polarizabilities , 1972 .

[27]  E. Prohofsky,et al.  Study of hydration of the Na+ ion using a polarizable water model , 1983 .

[28]  E. Clementi,et al.  Molecular dynamics simulation of liquid water with three-body forces included , 1986 .