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Ultrafast excited-state dynamics of tetraphenylethylene studied by semiclassical simulation
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10.1063/1.2768347
/content/aip/journal/jcp/127/9/10.1063/1.2768347
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/9/10.1063/1.2768347
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Optimized geometry of TPE (only the carbon atoms are shown here). The ethylenic bond lengthening and twisting modes as well as the phenyl ring torsional mode are labeled.

Image of FIG. 2.
FIG. 2.

Calculated IR spectrum of TPE in ground state.

Image of FIG. 3.
FIG. 3.

Variation with time of HOMO and LUMO energy levels.

Image of FIG. 4.
FIG. 4.

Time-dependent population of LUMO orbital.

Image of FIG. 5.
FIG. 5.

Variation of ethylenic bond length with time.

Image of FIG. 6.
FIG. 6.

Variation with time of dihedral angles associated with ethylenic bond twisting.

Image of FIG. 7.
FIG. 7.

(a) Variation with time of HOMO and LUMO energy levels. (b) Time-dependent population of LUMO orbital.

Image of FIG. 8.
FIG. 8.

Variation of dihedral angles with time in the first .

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/content/aip/journal/jcp/127/9/10.1063/1.2768347
2007-09-06
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ultrafast excited-state dynamics of tetraphenylethylene studied by semiclassical simulation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/9/10.1063/1.2768347
10.1063/1.2768347
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