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Photoelectron imaging spectroscopy and theoretical investigation of ZrSi
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10.1063/1.3592371
/content/aip/journal/jcp/134/20/10.1063/1.3592371
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/20/10.1063/1.3592371

Figures

Image of FIG. 1.
FIG. 1.

Photoelectron images obtained from ZrSi anion at 2.33 eV and 3.49 eV photon energies. The double headed arrow signifies the direction of laser polarization.

Image of FIG. 2.
FIG. 2.

Electron binding energy spectra for 2.33 eV experiment with angular filtering for angles 10°-25°, 50°-60°, and 52°-57°.

Image of FIG. 3.
FIG. 3.

Electron binding energy spectra for 3.49 eV experiment with angular filtering for angles 10°-25°, 50°-60°, and 52°-57°.

Image of FIG. 4.
FIG. 4.

Electron binding energy spectrum for the 2.33 eV experiment (upper panel) and the simulated FC spectrum (lower panel).

Image of FIG. 5.
FIG. 5.

Orbital representation for 2σ orbital of ZrSi anion.

Image of FIG. 6.
FIG. 6.

Schematic of the observed anion to neutral transitions.

Tables

Generic image for table
Table I.

Binding energies, β values, transitions, and detached orbital information for features X and A at 2.33 eV and 3.49 eV photon energies.

Generic image for table
Table II.

ZrSi neutral state bond lengths (r e ), frequencies (ω), and energies (Eh) obtained by B3LYP, HF, and MP2 level calculations. Bold signify the lowest energy.

Generic image for table
Table III.

Atomic orbital character of the 2σ and 1π molecular orbitals.

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/content/aip/journal/jcp/134/20/10.1063/1.3592371
2011-05-25
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Photoelectron imaging spectroscopy and theoretical investigation of ZrSi
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/20/10.1063/1.3592371
10.1063/1.3592371
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