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. 2021 Nov 3;12(44):10899–10905. doi: 10.1021/acs.jpclett.1c03073

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© 2021 The Authors. Published by American Chemical Society

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Comparison of the experimental spectra of P10 and the P10 polaron to the predicted (pre)resonance (ωB97XD/cc-pVDZ) spectra of a P10 hexamer in different charge states. All predicted spectra have been scaled by a factor of 0.943, obtained by aligning the intense peak in the predicted neutral spectrum to that of the P10 experimental spectrum. The predicted resonance Raman spectra shown for P10(e^–) and P10(h⁺) are calculated for the intermediate excited state with a predicted vertical absorption closest to 630 nm. Similar spectra for other intermediate excited states can be found in Figure S10. The inset is a schematic of the polaron localization for the two charged species.