Towards an accurate intermolecular potential for water

Millot, Claude; Stone, Anthony J.

doi:10.1080/00268979200102541

Cited by 272 publications

(194 citation statements)

References 56 publications

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“…By looking at Table I again, we observe that these discrepancies are a consequence of the torsional barrier ⌬E being too high by a factor of 3. More or less the same defects have been observed 53,56 for the ASP-W potentials 57 from which the VRT͑ASP-W͒ potentials were derived. Thus, it seems that the water trimer spectrum probes the potential for different geometries than the water dimer spectrum to which the VRT͑ASP-W͒ potentials were fitted.…”

Section: Resultsmentioning

confidence: 65%

Water trimer torsional spectrum from accurate ab initio and semiempirical potentials

Avoird

Szalewicz

2008

The Journal of Chemical Physics

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The torsional levels of ͑H 2 O͒ 3 and ͑D 2 O͒ 3 were calculated in a restricted dimensionality ͑three-dimensional͒ model with several recently proposed water potentials. Comparison with the experimental data provides a critical test, not only of the pair interactions that have already been probed on the water dimer spectra, but also of the nonadditive three-body contributions to the potential. The purely ab initio CC-pol and HBB potentials that were previously shown to yield very accurate water dimer levels, also reproduce the trimer levels well when supplemented with an appropriate three-body interaction potential. The TTM2.1 potential gives considerably less good agreement with experiment. Also the semiempirical VRT͑ASP-W͒III potential, fitted to the water dimer vibration-rotation-tunneling levels, gives substantial disagreement with the measured water trimer levels, which shows that the latter probe the potential for geometries other than those probed by the dimer spectrum. Although the three-body nonadditive interactions significantly increase the stability of the water trimer, their effect on the torsional energy barriers and vibration-tunneling frequencies is less significant.

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Section: Resultsmentioning

confidence: 65%

Water trimer torsional spectrum from accurate ab initio and semiempirical potentials

Avoird

Szalewicz

2008

The Journal of Chemical Physics

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“…a These values correspond to a translational transformation of those reported in Ref. [57]. Figure 2.…”

Section: Discussionmentioning

confidence: 75%

“…α i αβ , A i α,βγ and C i γδ,αβ are, respectively, the dipole-dipole, dipole-quadrupole and quadrupole-quadrupole polarizabilities, shown in Table 2. The values employed in the parametrization of our potential were taken from the ASP-W4 potential [57,58], i.e. the experimentally determined [75] values were used for the dipole-dipole polarizability, while the dipole-quadrupole and quadrupolequadrupole polarizabilities were obtained from Hartree-Fock calculations and scaled by 1.25 [57].…”

Section: Electrostatic and Induction Energiesmentioning

confidence: 99%

“…The values employed in the parametrization of our potential were taken from the ASP-W4 potential [57,58], i.e. the experimentally determined [75] values were used for the dipole-dipole polarizability, while the dipole-quadrupole and quadrupolequadrupole polarizabilities were obtained from Hartree-Fock calculations and scaled by 1.25 [57]. Since ASP-W4 uses oxygen-centered polarizabilities and our potential locates them in the center of mass, the values that appear in Table 2 correspond to a translational transformation of the ASP-W4 values.…”

Section: Electrostatic and Induction Energiesmentioning

confidence: 99%

“…Figure 2 shows the water dimer in its optimal configuration while Table 4 presents a comparison between the results predicted by our potential, the NCC [55] and ASP-W4 [57,58] potentials, and ab initio MP2/aug-cc-pVTZ results. The ASP-W4 and NCC calculations were performed using Orient 3.2 [81], while the Gaussian 98 [82] package was used for the ab initio calculations.…”

Section: The Water Dimermentioning

confidence: 99%

See 2 more Smart Citations

A transferable H2O interaction potential based on a single center multipole expansion: SCME

Wikfeldt

Batista

Vila

et al. 2013

Phys. Chem. Chem. Phys.

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Abstract. A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule to avoid the introduction of monopoles. This single center approach turns out to converge and give close agreement with ab initio calculations when carried out up to and including the hexadecapole. Both dipole and quadrupole polarizability is included. All parameters in the electrostatic interaction as well as the dispersion interaction are taken from ab initio calculations or experimental measurements of a single water molecule. The repulsive part of the interaction is parametrized to fit ab initio calculations of small water clusters and experimental measurements of ice I h . The parametrized potential function was then used to simulate liquid water and the results agree well with experiment, even better than simulations using some of the point charge potentials fitted to liquid water. The evaluation of the new interaction potential for condensed phases is fast because point charges are not present and the interaction can, to a good approximation, be truncated at a finite range.

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A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water

et al. 1996

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A theoretical model to investigate chemical processes in solution is described. It is based on the use of a coupled density functional/molecular mechanics Hamiltonian. The most interesting feature of the method is that it allows a detailed study of the solute's electronic distribution and of its fluctuations. We present the results for isothermal‐isobaric constant‐NPT Monte Carlo simulation of a water molecule in liquid water. The quantum subsystem is described using a double‐zeta quality basis set with polarization orbitals and nonlocal exchange‐correlation corrections. The classical system is constituted by 128 classical TIP3P or Simple Point Charge (SPC) water molecules. The atom‐atom radial distribution functions present a good agreement with the experimental curves. Differences with respect to the classical simulation are discussed. The instantaneous and the averaged polarization of the quantum molecule are also analyzed. © 1996 by John Wiley & Sons, Inc.

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Towards an accurate intermolecular potential for water

Cited by 272 publications

References 56 publications

Water trimer torsional spectrum from accurate ab initio and semiempirical potentials

Water trimer torsional spectrum from accurate ab initio and semiempirical potentials

A transferable H2O interaction potential based on a single center multipole expansion: SCME

A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water

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