2009
DOI: 10.1063/1.3271347
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Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods

Abstract: The gas-phase and in-solvent absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene are studied theoretically in the visible spectral region with the complete active space self-consistent field method, the complete active space second order perturbation theory method, and the resolution-of-identity second order perturbative corrected coupled cluster doubles (RICC2) method, with basis sets up to augmented polarized triple-zeta quality. The time-dependent density functional theory (T… Show more

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Cited by 32 publications
(32 citation statements)
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“…370-380 nm perhaps occurring from one of the higher lying states with more signicant coupling to the ground state). The LUMO+1 is mainly pyrene-localized, closely resembling the LUMO+1 of an isolated pyrene, 56,[71][72][73][74][75][76][77][78][79][80] while the HOMO-4 is located on the pyrene unit and corresponds with the HOMO of pyrene itself (see Fig. 4).…”
Section: Crystal and Molecular Structuresmentioning
confidence: 94%
“…370-380 nm perhaps occurring from one of the higher lying states with more signicant coupling to the ground state). The LUMO+1 is mainly pyrene-localized, closely resembling the LUMO+1 of an isolated pyrene, 56,[71][72][73][74][75][76][77][78][79][80] while the HOMO-4 is located on the pyrene unit and corresponds with the HOMO of pyrene itself (see Fig. 4).…”
Section: Crystal and Molecular Structuresmentioning
confidence: 94%
“…They underlined that TZVPP or aug-TZVPP have to be employed to reach reasonably accurate estimates of the RI-CC2 absorption and emission spectra, whereas 6-31G(d) is sufficient for TD-B3LYP calculations [50].…”
Section: Literature Surveymentioning
confidence: 99%
“…Kerkines et al [50] computed the low-lying excited-state energies of pyrene, 1,6-dithiapyrene and tetrathiafulvalene with 6-31G(d), (aug-)TZVPP, aug-cc-pVDZ, aug-ccpV(D+d)Z and aug-cc-pV(T+d)Z . They underlined that TZVPP or aug-TZVPP have to be employed to reach reasonably accurate estimates of the RI-CC2 absorption and emission spectra, whereas 6-31G(d) is sufficient for TD-B3LYP calculations [50].…”
Section: Literature Surveymentioning
confidence: 99%
“…In the most precise MS-CASPT2 calculation, they predict a weak 1 1 A g → 1 1 B 2u transition at 406 nm polarized along the shortaxis (x in the C 2v → y in D 2h ) and an intense transition at 309 nm polarized along the long axis ( y in the C 2v → z in the D 2h ) to the 1 1 B 1u state. From both calculations, the authors conclude that the double structure ∼310 nm reveals a vibrational structure in the 1 1 B 1u band 21,31 and not an electronic structure. The central C-C vibrational mode is indeed around 1600 cm −1 and in good agreement with the energy splitting of 1460 cm −1 observed in the absorption spectrum between the two maxima.…”
Section: Introductionmentioning
confidence: 96%