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Accurate evaporation rates of pure and doped water clusters in vacuum: A statistico-dynamical approach
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10.1063/1.3280168
/content/aip/journal/jcp/132/2/10.1063/1.3280168
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/2/10.1063/1.3280168

Figures

Image of FIG. 1.
FIG. 1.

Lowest-energy structures obtained for selected water clusters with the polarizable KJ potential. Left: neutral 20-molecule cluster. Middle: protonated 21-molecule cluster. Right: 48-molecule cluster doped with one ammonium.

Image of FIG. 2.
FIG. 2.

Relative number of MD trajectories having not yet evaporated one water molecule as a function of time. The symbols are the results of the simulations, while the solid lines are the exponential fits . Left panel: 21-molecule clusters at a same excess energy of . Right panel: the cluster at different excess energies.

Image of FIG. 3.
FIG. 3.

Total kinetic energy released distributions in the unimolecular evaporation of a water molecule from the (left) and (right) clusters at fixed excess energy. The symbols are the results from MD simulations, while the solid lines are predictions of PST.

Image of FIG. 4.
FIG. 4.

Distributions of the products angular momentum in the unimolecular evaporation of a water molecule from the (left) and (right) clusters at fixed excess energy. The symbols are the results from MD simulations, while the solid lines are predictions of PST.

Image of FIG. 5.
FIG. 5.

Average (total) kinetic energy released vs excess energy in the 21-molecule (upper panel) and 50-molecule (lower panel) clusters, as obtained from MD simulations (symbols) and from the predictions of PST (solid lines). The straight lines are the harmonic predictions for the pure water clusters (see text for details).

Image of FIG. 6.
FIG. 6.

Average products angular momentum vs excess energy, as obtained from MD simulations (symbols) and from the predictions of PST (solid lines) for the 21-molecule (left panel) and 50-molecule (right panel) clusters, respectively.

Image of FIG. 7.
FIG. 7.

Absolute evaporation rate of 21-molecule water clusters as a function of excess energy, as obtained from MD simulations (symbols) and from the predictions of PST (solid lines) after calibration at internal energy. The inset highlights the energy range where trajectories have been performed.

Image of FIG. 8.
FIG. 8.

Absolute evaporation rate of 50-molecule water clusters as a function of excess energy, as obtained from MD simulations (symbols) and from the predictions of PST (solid lines) after calibration at internal energy. The inset highlights the energy range where trajectories have been performed.

Image of FIG. 9.
FIG. 9.

Average kinetic energy released in the unimolecular evaporation from 21-molecule (left) and 50-molecule (right) clusters, as a function of canonical temperature.

Image of FIG. 10.
FIG. 10.

Absolute evaporation rate of 21-molecule water clusters as a function of canonical temperature, as predicted from PST.

Image of FIG. 11.
FIG. 11.

Absolute evaporation rate of 50-molecule water clusters as a function of canonical temperature, as predicted from PST.

Tables

Generic image for table
Table I.

Static ingredients used for the PST calculations: dissociation energies , product rotational constants , long-range interaction parameters ( for ion/neutral, for neutral/neutral dissociations), and mean square radius of the product cluster.

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/content/aip/journal/jcp/132/2/10.1063/1.3280168
2010-01-12
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Accurate evaporation rates of pure and doped water clusters in vacuum: A statistico-dynamical approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/2/10.1063/1.3280168
10.1063/1.3280168
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