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Protonated water clusters described by an empirical valence bond potential
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10.1063/1.1869987
/content/aip/journal/jcp/122/13/10.1063/1.1869987
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/13/10.1063/1.1869987

Figures

Image of FIG. 1.
FIG. 1.

VB states for the system.

Image of FIG. 5.
FIG. 5.

Disconnectivity graph for MSEVB . Point groups and energies are given below each minimum.

Image of FIG. 2.
FIG. 2.

A pathway for that links the global minimum structure on the left to one of the two extended minima on the right. The MSEVB energy is given below each stationary point. The extended hydrogen bond in the transition state (center), which necessitated relaxation of the VB state assignment cutoffs, is highlighted.

Image of FIG. 3.
FIG. 3.

Assignment of hydration shells around a symmetric Zundel-type species in a system. The pivot species is shown unshaded, the first hydration shell in dark blue and the second in light blue.

Image of FIG. 4.
FIG. 4.

Global minima for (top) and (bottom). The structures were optimized to rms forces below and , respectively.

Image of FIG. 6.
FIG. 6.

Disconnectivity graph for TIP3P . Point groups and energies are given below each minimum.

Image of FIG. 7.
FIG. 7.

Top: the three lowest MSEVB minima located for . Bottom: the three lowest cubiclike MSEVB minima located for . Energies are in . The structures were optimized to a rms force tolerance of .

Image of FIG. 8.
FIG. 8.

Variation in (a) the energy and (b) the number of VB states calculated with the number of hydration shells included in the MSEVB expansion for the lowest energy three shell (solid line) and nine shell (dashed line) structures. Values are from single point calculations carried out at the three shell equilibrium geometries.

Image of FIG. 9.
FIG. 9.

Disconnectivity graph for the TIP3P system. The lowest 100 minima are shown from a total sample of 2007 minima and 8563 TS. Energies are in . Point groups and structures are given for the two lowest minima. The values in brackets represent the number of minima included below two particular nodes.

Image of FIG. 10.
FIG. 10.

Disconnectivity graph for the MSEVB system. The lowest 100 minima are shown from a total sample of 1815 minima and 8754 TS. Energies are in . Nodes are colored according to the value of . Red represents a high value (Eigen-like species) and blue a low value (Zundel-like). The three lowest cubiclike minima (Fig. 7 ) are labeled.

Image of FIG. 11.
FIG. 11.

The lowest energy MSEVB minima located for , and their energies . The structures were optimized to a rms force tolerance of . The excess proton unit and encaged water molecule (if any) are highlighted in each case.

Image of FIG. 12.
FIG. 12.

The set of low-lying local minima energies obtained for the systems using the MSEVB potential.

Tables

Generic image for table
Table I.

Starting structures for preliminary runs on . All energies are in . is the number of dangling hydrogen bonds for the corresponding structure.

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/content/aip/journal/jcp/122/13/10.1063/1.1869987
2005-04-05
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Protonated water clusters described by an empirical valence bond potential
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/13/10.1063/1.1869987
10.1063/1.1869987
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