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Fig. 4


IRPD spectrum of Ne-tagged dications naph2+, phen2+, and anth2+ compared to calculated anharmonic (B3LYP/6-311+G(d,p)) spectra, respectively. The calculated spectrum was convoluted with a Gaussian lineshape function, where the width is givenby the FEL bandwidth, and the area corresponds to the calculated intensity in km mol−1. The spectrum in the bottom panel is the anth2+-Ne spectrum subtracted by 30% of the weight of the relative intensity of the phen2+ -Ne spectrum to account for the contaminated bands.

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