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Calculation of vibrationally resolved absorption spectra of acenes and pyrene

Benkyi, Isaac; Tapavicza, Enrico; Fliegl, Heike; Sundholm, Dage

Abstract (englisch):
The absorption spectra of naphthalene, anthracene, pentacene and pyrene in the ultraviolet-visible (UV-Vis) range have been simulated by using an efficient real-time generating function method that combines calculated adiabatic electronic excitation energies with vibrational energies of the excited states. The vertical electronic excitation energies have been calculated at the density functional theory level using the PBE0 functional and at the second-order approximate coupled-cluster level (CC2). The absorption spectra have been calculated at the PBE0 level for the studied molecules and at the CC2 level for naphthalene. The transition probabilities between vibrationally resolved states were calculated by using the real-time generating function method employing the full Duschinsky formalism. The absorption spectrum for naphthalene calculated at the PBE0 and CC2 levels agrees well with the experimental one after the simulated spectra have been blue-shifted by 0.48 eV and 0.12 eV at the PBE0 and CC2 level, respectively. The absorption spectra for anthracene, pentacene and pyrene simulated at the PBE0 level agree well with the experimental ones when they are shifted by 0.49 eV, 0.57 eV and 0.46 eV, respectively. ... mehr

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Verlagsausgabe §
DOI: 10.5445/IR/1000098489
Veröffentlicht am 26.09.2019
DOI: 10.1039/c9cp04178h
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Publikationstyp Zeitschriftenaufsatz
Jahr 2019
Sprache Englisch
Identifikator ISSN: 1463-9076, 1463-9084
KITopen-ID: 1000098489
HGF-Programm 43.21.04 (POF III, LK 01)
Erschienen in Physical chemistry, chemical physics
Band 21
Heft 37
Seiten 21094–21103
Vorab online veröffentlicht am 11.09.2019
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