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Interior- and surface-bound excess electron states in large water cluster anions
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10.1063/1.3094732
/content/aip/journal/jcp/130/12/10.1063/1.3094732
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/12/10.1063/1.3094732

Figures

Image of FIG. 1.
FIG. 1.

Time evolution of the equilibrium ground state energy and the first three excited state energies of the excess electron in water cluster anions at a nominal temperature of 200 K. Left column is for SB excess electron states; right column is for IB states.

Image of FIG. 2.
FIG. 2.

Ground state energies at 200 K of SB cluster anions (squares) and IB cluster anions (triangles). Black symbols show the simulated results. Red symbols represent the energies calculated from a dielectric continuum theory (Ref. 41) using our simulated values for the electron radius, electron kinetic energy, and water cluster radius. The dashed line indicates the line fit to the simulated data in previous work (five smallest clusters, ) (Ref. 13). Green symbols show the dielectric continuum theory results computed using the values of and inferred from experimental data (Ref. 30). For all points, the high frequency dielectric constant is set to unity in accordance with our simulated model.

Image of FIG. 3.
FIG. 3.

Time evolution of the equilibrium geometric parameters of water cluster anions at a nominal 200 K. Left column is for SB excess electron states; right column is for IB states. Dotted line: radius of gyration of the excess electron; dashed line: radius of gyration of the cluster; solid line: distance between the centers of the electron and the cluster.

Image of FIG. 4.
FIG. 4.

Radius of gyration and kinetic energy of the excess electron at 200 K for surface binding SB cluster anions (squares) and interior binding IB cluster anions (triangles). Filled symbols show the present work and open symbols show the previous work (, 33, 45, 66, and 104) (Ref. 13). The insets show a part of the data on an expanded scale.

Image of FIG. 5.
FIG. 5.

Equilibrium optical absorption spectra of water cluster anions at a nominal 200 K. Top panel: IB states [ (dashed-dot), 500 (dotted), 1000 (dashed), 8000 (solid)]; bottom panel: SB states [ (dashed-dot), 200 (dotted), 1000 (dashed), 8000 (solid)]. data from previous work (Ref. 13).

Tables

Generic image for table
Table I.

Observed persistent states of the excess electron in water cluster anions as a function of temperature and cluster size. SB: surface state; IB: interior state. SB/IB indicates observation of both types of persisting isomers. The states in parentheses were extrapolated from the 200 K behavior. The infinite size systems correspond to the bulk hydrated electron (IB) and an excess electron at the water/air infinite interface (SB).

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/content/aip/journal/jcp/130/12/10.1063/1.3094732
2009-03-31
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Interior- and surface-bound excess electron states in large water cluster anions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/12/10.1063/1.3094732
10.1063/1.3094732
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