Dipole moment of water from Stark measurements of H2O, HDO, and D2O

Clough, S. A.; Beers, Yardley; Klein, Gerald P.; Rothman, Laurence S.

doi:10.1063/1.1680328

Cited by 649 publications

(270 citation statements)

References 16 publications

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“…Two sets of AMOEBA values are listed, corresponding to the ideal bond angle of 108.5°and the experimental angle of 104.52°. 77 AMOEBA atomic multipole parameters were obtained at the experimental angle. However, classical models with intramolecular flexibility, polarizable or not, tend to exhibit a reduced H-O-H bond angle upon moving from the gas phase to condensed phases, 78-82 a trend opposite to the experimental observation.…”

Section: Resultsmentioning

confidence: 99%

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation

Ren¹,

2003

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A new classical empirical potential is proposed for water. The model uses a polarizable atomic multipole description of electrostatic interactions. Multipoles through the quadrupole are assigned to each atomic center based on a distributed multipole analysis (DMA) derived from large basis set molecular orbital calculations on the water monomer. Polarization is treated via self-consistent induced atomic dipoles. A modified version of Thole's interaction model is used to damp induction at short range. Repulsion-dispersion (vdW) effects are computed from a buffered 14-7 potential. In a departure from most current water potentials, we find that significant vdW parameters are necessary on hydrogen as well as oxygen. The new potential is fully flexible and has been tested versus a variety of experimental data and quantum calculations for small clusters, liquid water, and ice. Overall, excellent agreement with experimental and high level ab initio results is obtained for numerous properties, including cluster structures and energetics and bulk thermodynamic and structural measures. The parametrization scheme described here is easily extended to other molecular systems, and the resulting water potential should provide a useful explicit solvent model for organic solutes and biopolymer modeling. IntroductionEmpirical potential energy functions derived from classical molecular mechanics are central to computational modeling at the atomic level. Molecular mechanics has long enjoyed great success in application to many classes of isolated, gas-phase organic compounds. 1 Beginning with the pioneering work of Bernal and Fowler, 2 water has probably been the target of more potential energy models than any other substance. An interesting overview and historical perspective on the development of water models was recently presented by Finney. 3 Simple nonpolarizable pairwise-additive models that describe the average structure and energetics of liquid water have been in wide use for many years (e.g., TIP3P 4 and SPC 5 ). The recently developed TIP5P potential exhibits excellent agreement with the experimental internal energy, density, and O‚‚‚O radial distribution at room temperature. 6 These models typically use fixed atom-based partial charges to model electrostatics and include polarization response to the environment only in an averaged, mean-field sense. As a result, nonpolarizable potentials that provide excellent descriptions of the homogeneous bulk phase are poor models for gas phase clusters and for nonpolar solutes in polar solvents. For example, the gas phase binding energy of the water dimer is overestimated by more than 30% in the TIP5P model. In application to large biomolecular systems, there is concern that such models cannot correctly account for situations where the same nonpolarizable moiety is exposed to different electrostatic environments, either within a single large static structure or during a course of simulation. In addition, there is an inherent inconsistency in most nonpolarizable models related to thei...

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Section: Resultsmentioning

confidence: 99%

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation

Ren¹,

2003

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“…(3) should correspond to the electron distribution around the water monomer in the condensed phase. We know that the charge distribution changes significantly from the gas phase to the liquid based on the observed gas phase dipole moment of 1.85D 96 while it is estimated to increase to 2.6-3.0D in the liquid phase 36 . This change in dipole reflects that the water molecule in the condensed phase is much better represented as having far more charge around the oxygen atom than is the case for the isolated atom.…”

Section: X-ray Scatteringmentioning

confidence: 99%

Water Structure from Scattering Experiments and Simulation

2002

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“…In this Appendix, the geometry and the vibrational frequencies of the isolated water molecule are reported and compared with previous studies [87][88][89][90][91][92][93] in order to assess the quality of the computational methodology adopted. The water molecule belongs to the C 2v point group.…”

Section: Appendix A: Analysis Of the Water Molecule: Geometry And Frementioning

confidence: 99%

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

et al. 2012

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Periodic hybrid-exchange density functional theory calculations are used to predict the structure of water on the rutile TiO 2 (110) surface ( 1 ML), which is an important first step towards understanding the photocatalytic processes that occur in solar water splitting. A detailed model describing the water-water and water-surface interactions is developed by exploring thoroughly the adsorption energetics. The possible adsorption mode-molecular, dissociative, or mixed-and the binding energy are studied as a function of coverage and arrangement, thus separation, of adsorbed species. These dependencies (coverage and arrangement) have a significant influence on the nature of the interactions involved in the H 2 O-TiO 2 system. The importance of both direct intermolecular and surface-mediated interactions between surface species is emphasized. Finally, to gain insight into the photooxidation of adsorbed species at the surface, the electronic structure of the predicted adsorbate-substrate geometries is analyzed in terms of total and projected density of states.

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Dipole moment of water from Stark measurements of H2O, HDO, and D2O

Cited by 649 publications

References 16 publications

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation

Water Structure from Scattering Experiments and Simulation

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

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