Dynamics of Structural Rearrangements in the Water Trimer

Liu, Kun; Loeser, J. G.; Elrod, Matthew J.; Host, B. C.; Rzepiela, Jeffrey A.; Pugliano, N.; Saykally, Richard J.

doi:10.1021/ja00087a042

Cited by 197 publications

(197 citation statements)

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“…The SW trimers are very good; the r OO matches the experimental distance, 59 while the energy and dipole are almost identical to ab initio results. 38,60 However since the ab initio r OO does not agree with the experimental value, it is not possible to determine how accurate the energy and dipole are.…”

Section: Water Trimer and Tetramersupporting

confidence: 71%

“…36 The cluster calculations we have presented here (Tables 6 and 7) demonstrate that in our new SW models the relative orientations of molecules in the dimer as well as the trimer are in good agreement with available experimental data. 36,37,59 Although energy and dipole of the trimer are in good agreement with ab initio calculations, 38,60 these in turn fail to reproduce the experimental average O-O distance in the trimer, such that the validity of these results remains undetermined. The tetramers of our new SW models do not seem as compact as they should be compared to experiment.…”

Section: Discussionmentioning

confidence: 99%

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Molecular Dynamics Simulations of Water with Novel Shell-Model Potentials

2001

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The need for a computationally efficient yet physically realistic water model for molecular simulation is longstanding. To account for intermolecular interactions with other molecules, for example the hydration of biomolecules, the model has to be able to adapt itself to different environments. To this end, a number of water models have been proposed that incorporate polarizability with varying degrees of success. We have developed new water models, flexible as well as rigid, on the basis of the shell concept, with three atoms and an extra particle representing the electronic degrees of freedom. This particle is coupled to a dummy position on the bisector of the molecule by a harmonic spring. We named the models SW, or shell water models. To account for anisotropic polarization, the spring force on the shell particle has been modified to depend on the displacement of the shell particle in the molecular coordinate frame. The model is constructed so as to reproduce the vacuum dipole and quadrupole, and the spring constants are chosen such that the polarizability, be it isotropic or anisotropic, is consistent with experimental data. Then the Lennard-Jones parameters are optimized to reproduce the liquid energy and density. The model is evaluated by checking liquid-and gas-phase properties, and the influences of anisotropy and flexibility are discussed.

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Section: Water Trimer and Tetramersupporting

confidence: 71%

Section: Discussionmentioning

confidence: 99%

Molecular Dynamics Simulations of Water with Novel Shell-Model Potentials

2001

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“…A flurry of experimental and theoretical studies [53][54][55][56] followed the initial FIR-VRT results of Pugliano and Saykally [57]. The energy level patterns observed in the most recent FIR-VRT experiments correspond to an oblate symmetric rotor with a large negative inertial defect, implying extensive out-of-plane motion of the non-hydrogen-bonded hydrogens.…”

Section: Water Trimermentioning

confidence: 92%

Rearrangements and tunneling splittings of protonated water trimer

Wales¹

1999

The Journal of Chemical Physics

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Stationary points and rearrangement mechanisms are characterized for protonated water trimer using a variety of basis sets and density functional theory to describe electron correlation. For the largest basis sets there are three distinct low-lying minima separated in energy by only a few wave numbers. Ten distinct transition states were found with barriers spanning nearly three orders of magnitude. Several of these mechanisms should produce observable tunneling splittings.

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“…A comparison with experiment for the (uud) minimum reveals both the HF and EFP values to be in good agreement. 12 Wales and Walsh 4a,c have reported the existence of two transition states (2-3) that correspond to degenerate rearrange-…”

Section: Trimermentioning

confidence: 99%

Study of Small Water Clusters Using the Effective Fragment Potential Model

Merrill

Gordon

1998

J. Phys. Chem. A

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The recently developed effective fragment potential (EFP) model is applied to the description of a series of small water clusters, (H2O)n, n = 3−5. These results are compared with those found in the literature. The model accurately reproduces results obtained at ab initio levels of theory, while the computational cost is comparable to that of models employing empirical potentials. The EFP model thus offers significant promise as an inexpensive alternative to the Hartree−Fock methodology in the treatment of small water clusters. Disciplines Chemistry CommentsReprinted (adapted) 16, 1997; In Final Form: January 5, 1998 The recently developed effective fragment potential (EFP) model is applied to the description of a series of small water clusters, (H 2 O) n , n ) 3-5. These results are compared with those found in the literature. The model accurately reproduces results obtained at ab initio levels of theory, while the computational cost is comparable to that of models employing empirical potentials. The EFP model thus offers significant promise as an inexpensive alternative to the Hartree-Fock methodology in the treatment of small water clusters.

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Dynamics of Structural Rearrangements in the Water Trimer

Cited by 197 publications

References 0 publications

Molecular Dynamics Simulations of Water with Novel Shell-Model Potentials

Molecular Dynamics Simulations of Water with Novel Shell-Model Potentials

Rearrangements and tunneling splittings of protonated water trimer

Study of Small Water Clusters Using the Effective Fragment Potential Model

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