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Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT

Abstract : We present a theoretical investigation of the excited-state properties of a large series of structurally diverse arylcarbonium derivatives that are known to be challenging for theoretical models. More specifically, we compare the pros and cons of TD-DFT (TD-M06-2X), ADC(2), and BSE/GW approaches for a large panel of compounds, using two different solvent models. Both 0-0 and vertical transition energies are considered and compared to the experimental values. All approaches reasonably reproduce the auxochromic and acidochromic shifts, although in most cases both TD-DFT and BSE/GW return larger correlation with experimental values than ADC(2) for these shifts. In contrast, the absolute transition energies obtained with ADC(2) tend to be closer to the measurements, TD-DFT using the M06-2X functional largely overestimating the experimental references (by ca. 0.5 eV), and BSE/GW providing intermediate values. In addition, we show that the selected solvent model has a significant impact on the results, the corrected linear-response approach providing larger transition energies than its linear-response counterpart.
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https://hal.archives-ouvertes.fr/hal-01633511
Contributor : Xavier Blase Connect in order to contact the contributor
Submitted on : Wednesday, September 8, 2021 - 10:11:10 AM
Last modification on : Wednesday, April 27, 2022 - 3:52:12 AM
Long-term archiving on: : Friday, December 10, 2021 - 9:53:35 AM

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Cloé Azarias, Ivan Duchemin, Xavier Blase, Denis Jacquemin. Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT. Journal of Chemical Physics, American Institute of Physics, 2017, 146 (3), pp.034301. ⟨10.1063/1.4974097⟩. ⟨hal-01633511⟩

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