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dc.contributor.authorWu, Yinghuaen_US
dc.contributor.authorBrédas, Jean-Lucen_US
dc.date.accessioned2012-12-14T14:52:42Z
dc.date.available2012-12-14T14:52:42Z
dc.date.issued2008-12-07
dc.identifier.citationWu, Yinghua and Bredas, Jean-Luc, "Simulations of the emission spectra of fac-tris(2-phenylpyridine) iridium and Duschinsky rotation effects using the Herman-Kluk semiclassical initial value representation method," Journal of Chemical Physics, 129, 21, 214305 (December 7 2008)en_US
dc.identifier.issn1089-7690
dc.identifier.urihttp://hdl.handle.net/1853/45546
dc.description© 2008 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.3027514en_US
dc.descriptionDOI: 10.1063/1.3027514en_US
dc.description.abstractThe phosphorescent emission spectra of fac-tris(2-phenylpyridine) iridium [fac-Ir(ppy)₃] due to the lowest triplet T1 and T2 states are simulated using the harmonic oscillator approximation for the S0, T₁, and T₂potential energy surfaces (PESs) and taking the Duschinsky rotation into account. The simulations involve the propagation of 177-dimensional wave packets on the coupled PES according to the Herman–Kluk (HK) semiclassical (SC) initial value representation (IVR) method. The HK SC-IVR method is employed because of its accuracy for the PES with mode mixing and its efficiency in dealing with coupled degrees of freedom for large systems. The simulated emission spectrum due to T₁ reproduces the structures of the emission spectra observed experimentally, while T₂ is found very unlikely to participate in the phosphorescent emission. Although the effect of the Duschinsky mode mixing is small for the T₁ state, neglecting it blueshifts the spectrum due to the T₂ state by 800 cm−1 and changes the relative intensities, indicating that the importance of the Duschinsky rotation is rather unpredictable and should not be overlooked. The present simulations demonstrate that the simple harmonic oscillator approximation combined with the Duschinsky rotation can adequately describe the photophysics of fac-Ir(ppy)₃ and that the HK SC-IVR method is a powerful tool in studies of this kind.en_US
dc.language.isoen_USen_US
dc.publisherGeorgia Institute of Technologyen_US
dc.subjectIridium compoundsen_US
dc.subjectOrganic compoundsen_US
dc.subjectPhosphorescenceen_US
dc.subjectPotential energy surfacesen_US
dc.subjectTriplet stateen_US
dc.titleSimulations of the emission spectra of fac-tris(2-phenylpyridine) iridium and Duschinsky rotation effects using the Herman-Kluk semiclassical initial value representation methoden_US
dc.typeArticleen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Organic Photonics and Electronicsen_US
dc.contributor.corporatenameGeorgia Institute of Technology. School of Chemistry and Biochemistryen_US
dc.publisher.originalAmerican Institute of Physicsen_US
dc.identifier.doi10.1063/1.3027514


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