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Electronic spectroscopy and electronic structure of diatomic IrSi
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10.1063/1.4801328
/content/aip/journal/jcp/138/15/10.1063/1.4801328
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/15/10.1063/1.4801328

Figures

Image of FIG. 1.
FIG. 1.

Vibronically resolved spectrum of 193Ir28Si, over the 18 000–19 000 cm−1 range. In this range, bands from the A-X, B-X, C-X, D-X, E-X, F-X, and G-X systems have been identified.

Image of FIG. 2.
FIG. 2.

Band difference histogram plot for 193Ir28Si, showing the constructive accumulation of band differences at 533.4 cm−1, which is identified as ΔG1/2″ for this isotopic combination.

Image of FIG. 3.
FIG. 3.

Isotope shift plot for the B-X system. Based on this plot, we believe the 17 955 cm−1 band is the 5-0 band, but it is possible that it is the 4-0 band.

Image of FIG. 4.
FIG. 4.

Rotationally resolved spectrum of the 4-0 band of the C[16.0]3.5 ← X 2Δ5/2 system.

Image of FIG. 5.
FIG. 5.

Rotationally resolved spectrum of the 0-0 band of the K[21.1]2.5 ← X 2Δ5/2 system.

Image of FIG. 6.
FIG. 6.

Rotationally resolved spectrum of the 7-0 band of the B[16.0]1.5 ← X 2Δ5/2 system.

Image of FIG. 7.
FIG. 7.

Schematic view of the valence molecular orbitals of IrSi computed at the CASSCF/CASPT2 level of theory.

Tables

Generic image for table
Table I.

Fitted spectroscopic constants for the observed band systems of 193Ir28Si.

Generic image for table
Table II.

Ground and excited electronic configurations and states of IrSi.

Generic image for table
Table III.

Computed excited states of IrSi at the CASSCF/CASPT2 level of theory, calculated at an internuclear separation of 2.1238 Å.

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/content/aip/journal/jcp/138/15/10.1063/1.4801328
2013-04-18
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic spectroscopy and electronic structure of diatomic IrSi
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/15/10.1063/1.4801328
10.1063/1.4801328
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