Image Details
Caption: Figure 3.
Total EPD spectrum of Ada+ in the spectral range 10,000–33,000 cm−1 compared to stick spectra of vertical transitions of Ada+ originating from its 2A1 ground electronic state obtained by TD-DFT calculations (B3LYP/aug-cc-pVTZ; Table 1). The gray dotted line, generated using a spline from the part of the curve between the peaks, is subtracted from the spectrum to analyze the vibronic peaks (labeled A–E) in Figure 4.
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