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Simulations of the emission spectra of fac-tris(2-phenylpyridine) iridium and Duschinsky rotation effects using the Herman–Kluk semiclassical initial value representation method
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10.1063/1.3027514
/content/aip/journal/jcp/129/21/10.1063/1.3027514
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/21/10.1063/1.3027514

Figures

Image of FIG. 1.
FIG. 1.

Structure of fac- molecule.

Image of FIG. 2.
FIG. 2.

The energies of various eigenstates of fac- molecule at the , , and optimized geometries. The dotted lines are there to indicate the same states.

Image of FIG. 3.
FIG. 3.

Displacements in terms of the 177 normal modes at the optimized (a) and (b) geometries relative to the optimized geometry (the frequencies of the selected modes are given in Table II).

Image of FIG. 4.
FIG. 4.

Contour map of the Duschinsky rotation matrix (lower panel) for the and normal modes along with the largest absolute value (upper panel) for each row. The average of the largest absolute values is shown as the dashed line. Gray colors are filled between different contour levels and one contour curve is shown at the level of 0.1.

Image of FIG. 5.
FIG. 5.

Contour map of the Duschinsky rotation matrix (lower panel) for the and normal modes along with the largest absolute value (upper panel) for each row. The average of the largest absolute values is shown as the dashed line. Gray colors are filled between different contour levels and one contour curve is shown at the level of 0.1.

Image of FIG. 6.
FIG. 6.

Comparison of amplitudes for the autocorrelation function for the initial wave function with (solid line) and without (dashes) Duschinsky mode mixing.

Image of FIG. 7.
FIG. 7.

Comparison of amplitudes for the autocorrelation function for the initial wave function with (solid line) and without (dashes) Duschinsky mode mixing.

Image of FIG. 8.
FIG. 8.

Emission spectrum due to the state. The solid (dashed) line shows the result with (without) Duschinsky mode mixing. The 0-0 transition and the vertical transition are indicated. The energy axis goes from higher to lower values in order to provide an easier comparison with the experimental spectra in Refs. 7 and 8.

Image of FIG. 9.
FIG. 9.

Emission spectrum due to the state. The solid (dashed) line shows the result with (without) Duschinsky mode mixing. The 0-0 transition and the vertical transition are indicated.

Image of FIG. 10.
FIG. 10.

(a) Experimental single-crystal emission spectrum of fac- at , adapted from Ref. 8. (b) Experimental emission spectra of fac- in THF at selected temperatures, adapted from Ref. 7.

Tables

Generic image for table
Table I.

DFT-B3LYP bond lengths in the optimized , , and states (the numbers in parentheses denote the various ppy ligands).

Generic image for table
Table II.

Frequencies of some selected normal modes for the , , and states.

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/content/aip/journal/jcp/129/21/10.1063/1.3027514
2008-12-04
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Simulations of the emission spectra of fac-tris(2-phenylpyridine) iridium and Duschinsky rotation effects using the Herman–Kluk semiclassical initial value representation method
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/21/10.1063/1.3027514
10.1063/1.3027514
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