A polarizable water model for calculation of hydration energies

Rullmann, J.A.C.; Vanduijnen, Pt

doi:10.1080/00268978800100321

Cited by 145 publications

(53 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For easy reference we repeat here that the induction energy is given 36 as the sum of U stat ϭϪM"F 0 and the polarization energy U pol , i.e., the energy needed to create the induced dipoles,…”

Section: ͑5͒mentioning

confidence: 99%

Polarizabilities in the condensed phase and the local fields problem: A direct reaction field formulation

Duijnen

Vries

Swart

et al. 2002

The Journal of Chemical Physics

View full text Add to dashboard Cite

A consistent derivation is given for local field factors to be used for correcting measured or calculated static ͑hyper͒polarizabilities in the condensed phases. We show how local fields should be used in the coupled perturbative Hartree-Fock or finite field methods for calculating these properties, specifically for the direct reaction field ͑DRF͒ approach, in which a quantum chemically treated ''solute'' is embedded in a classical ''solvent'' mainly containing discrete molecules. The derivation of the local fields is based on a strictly linear response of the classical parts and they are independent of any quantum mechanical method to be used. In applications to two water dimers in two basis sets it is shown that DRF matches fully quantum mechanical results quite well. For acetone in eleven different solvents we find that if the solvent is modeled by only a dielectric continuum ͑hyper͒polarizabilities increase with respect to their vacuum values, while with the discrete model they decrease. We show that the use of the Lorentz field factor for extracting ͑hyper͒polarizabilities from experimental susceptibilities may lead to serious errors.

show abstract

Section: ͑5͒mentioning

confidence: 99%

Polarizabilities in the condensed phase and the local fields problem: A direct reaction field formulation

Duijnen

Vries

Swart

et al. 2002

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Effective simulation strategies for including polarization were originally based on induced dipoles 127,128 that describes the local density distortions or response around a given atom, and the water liquid was one of the first systems in which parameterization of a polarizable model was realized 28,29,[129][130][131][132][133] . Polarizable dipoles describe the induction effect, whereby the electric field caused by other atoms and molecules polarize an atom center, which in turn produces an electric field that affects neighboring centers and their fields.…”

Section: Classical and Quantum Simulations Of Water Structurementioning

confidence: 99%

Water Structure from Scattering Experiments and Simulation

2002

View full text Add to dashboard Cite

“…Dipole polarizable models are constructed to treat the first effect. [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] Fluctuating charge models treat the second effect. [20][21][22][23][24][25][26][27][28] Another model allows for charge to move from atom to atom as well from atom to bond.…”

Section: Introductionmentioning

confidence: 99%

Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model

Rick

2001

The Journal of Chemical Physics

178

159

View full text Add to dashboard Cite

Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model The temperature dependence of the thermodynamic and dynamical properties of liquid water using the polarizable fluctuating charge ͑FQ͒ model is presented. The properties of ice Ih, both for a perfect lattice with no thermal disorder and at a temperature of 273 K, are also presented. In contrast to nonpolarizable models, the FQ model has a density maximum of water near 277 K. For ice, the model has a dipole moment of the perfect lattice of 3.05 Debye, in good agreement with a recent induction model calculation. The simulations at 273 K and the correct density find that thermal motion decreases the average dipole moment to 2.96 D. The liquid state dipole moment is less than the ice value and decreases with temperature.

show abstract

A polarizable water model for calculation of hydration energies

Cited by 145 publications

References 38 publications

Polarizabilities in the condensed phase and the local fields problem: A direct reaction field formulation

Polarizabilities in the condensed phase and the local fields problem: A direct reaction field formulation

Water Structure from Scattering Experiments and Simulation

Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model

Contact Info

Product

Resources

About