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A sodium atom in a large water cluster: Electron delocalization and infrared spectra
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10.1063/1.2902970
/content/aip/journal/jcp/128/15/10.1063/1.2902970
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/15/10.1063/1.2902970

Figures

Image of FIG. 1.
FIG. 1.

Distance of sodium atom from the geometric center of the system vs time for simulated collisions.

Image of FIG. 2.
FIG. 2.

Spin density contours (isovalue equal to 0.001) and values of vertical ionization potential for snapshots taken from trajectory A.

Image of FIG. 3.
FIG. 3.

Comparison of the spin density and differential electron density contours for two snapshots from trajectory A.

Image of FIG. 4.
FIG. 4.

Spin density contours (isovalue equal to 0.001) and values of vertical ionization potential for snapshots taken from trajectory B.

Image of FIG. 5.
FIG. 5.

Spin density contours (isovalue equal to 0.001) and values of vertical ionization potential for snapshots taken from trajectory B/SIC.

Image of FIG. 6.
FIG. 6.

Spin density contours (isovalue equal to 0.001) and values of vertical ionization potential for snapshots taken from trajectory C.

Image of FIG. 7.
FIG. 7.

Distance of sodium atom from the geometric center of the system vs time for trajectory C.

Image of FIG. 8.
FIG. 8.

Spin density contours (isovalue equal to 0.001) and values of vertical ionization potential for snapshots taken from trajectory C/SIC.

Image of FIG. 9.
FIG. 9.

Experimental (darker, black points) and calculated (lighter, red curve) IR spectrum.

Tables

Generic image for table
Table I.

Comparison of vertical ionization potential (VIP) values calculated both with and without self-interaction correction (SIC). Trajectory B was calculated without SIC therefore in the third column we put VIP calculated for snapshots from B but with SIC. Trajectory B/SIC was calculated with SIC and hence in the sixth column there are values for snapshots from B/SIC without SIC.

Generic image for table
Table II.

Summary of the results obtained for trajectory B/SIC (time corresponding to a snapshot, vertical ionization potential, the volume of spin density enclosed inside 0.001 isodensity surfaces, and the shift between the center of spin density and sodium nuclei).

Generic image for table
Table III.

Summary of the results obtained for trajectory C/SIC (time corresponding to a snapshot, vertical ionization potential, the volume of spin density enclosed inside 0.001 isodensity surfaces, and the shift between the center of spin density and sodium nuclei).

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/content/aip/journal/jcp/128/15/10.1063/1.2902970
2008-04-15
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A sodium atom in a large water cluster: Electron delocalization and infrared spectra
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/15/10.1063/1.2902970
10.1063/1.2902970
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