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Excess electron relaxation dynamics at water/air interfaces
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10.1063/1.2741514
/content/aip/journal/jcp/126/23/10.1063/1.2741514
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/23/10.1063/1.2741514
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The ground state energy distributions of the excess electron unrelaxed localization sites on liquid water/air (solid), supercooled liquid water/air (dashed), ice/air (dotted), and amorphous solid water/air (dash-dotted) interfaces for those configurations which satisfy both the geometric and energetic localization criteria .

Image of FIG. 2.
FIG. 2.

The radius of gyration distributions of the ground state excess electron on ambient liquid water/air (solid), supercooled liquid water/air (dashed), ice/air (dotted), and amorphous solid water/air (dash-dotted) interfaces for those configurations which satisfy both the geometric and energetic localization criteria .

Image of FIG. 3.
FIG. 3.

Time evolution of the ground state energy, the radius of gyration, and the normal distance of the center of mass of an excess electron to the Gibbs dividing surface at liquid water/air interfaces. A selected trajectory characteristic of (dashed) and a trajectory characteristic of (solid) are shown. The insets show the ultrafast part of the trajectories.

Image of FIG. 4.
FIG. 4.

Trajectory averages for the ground state energy of the excess electron (top panel), and the energy gap between the ground state and the first excited state energies (bottom panel) at water/air interfaces at (dashed) and (solid).

Image of FIG. 5.
FIG. 5.

Time evolution of the ground state energy of the excess electron in a SB state trajectory in the supercooled liquid water/air system .

Image of FIG. 6.
FIG. 6.

Optical absorption spectrum of a surface-bound excess electron at the supercooled liquid water/air interface (solid). For comparison we show the spectrum calculated with the same model potential for the bulk hydrated electron at (dashed) (Ref. 19).

Image of FIG. 7.
FIG. 7.

Coordination number for the ground state of the excess electron at water/air interfaces within to the center of the electron distribution in supercooled (dashed) and ambient conditions (solid).

Image of FIG. 8.
FIG. 8.

(a) The normal coordinate of the solvent oxygen as a function of their axial distance from the excess electron’s center in the plane at the supercooled liquid interface. (b) A characteristic configuration with the corresponding SB electron density. The isosurface contains 80% of the electron distribution.

Image of FIG. 9.
FIG. 9.

Characteristic slab configuration with the corresponding surface-bound electron distribution for structure I of ice/air interface at . The upper panel shows the outermost bilayer. The isosurface contains 80% of the electron distribution.

Image of FIG. 10.
FIG. 10.

Time evolution of the ground state energy, the radius of gyration, and the normal distance of the center of mass of an excess electron to the Gibbs dividing surface at an amorphous solid water/air interfaces at .

Image of FIG. 11.
FIG. 11.

Number of AA (solid), AAD (dashed), and AADD (dotted) types of hydrogen-bonding water molecules as a function of the distance of the oxygen atoms from the electron at ice/air interface at (structure I, top panel) and amorphous solid water/air interface at (structure II, bottom panel).

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/content/aip/journal/jcp/126/23/10.1063/1.2741514
2007-06-20
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Excess electron relaxation dynamics at water/air interfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/23/10.1063/1.2741514
10.1063/1.2741514
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