Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis
A time-dependent density functional theory study is performed to reveal the excited state absorption (ESA) features of distyrylbenzene (DSB), a prototype π-conjugated organic oligomer. Starting with a didactic insight to ESA based on simple molecular orbital and configuration considerations, the per...
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| Veröffentlicht in: | The Journal of chemical physics 2017-07, Vol.147 (3), p.034903-034903 |
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| container_end_page | 034903 |
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| container_issue | 3 |
| container_start_page | 034903 |
| container_title | The Journal of chemical physics |
| container_volume | 147 |
| creator | Oliveira, Eliezer Fernando Shi, Junqing Lavarda, Francisco Carlos Lüer, Larry Milián-Medina, Begoña Gierschner, Johannes |
| description | A time-dependent density functional theory study is performed to reveal the excited state absorption (ESA) features of distyrylbenzene (DSB), a prototype π-conjugated organic oligomer. Starting with a didactic insight to ESA based on simple molecular orbital and configuration considerations, the performance of various density functional theory functionals is tested to reveal the full vibronic ESA features of DSB at short and long probe delay times. |
| doi_str_mv | 10.1063/1.4993216 |
| format | Article |
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| fulltext | fulltext |
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| ispartof | The Journal of chemical physics, 2017-07, Vol.147 (3), p.034903-034903 |
| issn | 0021-9606 1089-7690 |
| language | eng |
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| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Absorption spectra Configuration management Delay time Density functional theory Excitation spectra Molecular orbitals Time dependence |
| title | Excited state absorption spectra of dissolved and aggregated distyrylbenzene: A TD-DFT state and vibronic analysis |
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