Infrared spectroscopy of the benzylium-like (and tropylium-like) isomers formed in the --H dissociative ionization of methylated PAHs

Dataset for article "Infrared spectroscopy of the benzylium-like (and tropylium-like) isomers formed in the --H dissociative ionization of methylated PAHs". DOI: 10.1016/j.jms.2022.111620

    - folder Experimental contains
        - folder Fig2_IRPDspectra containing
            - with IRPD spectra data of all three species (Fig. 2)
        - folder Fig3_Depletion containing
            - the saturation depletion measurements on six bands (Fig. 3)
        - folder FigS1_MassSpectra containing
            - the mass spectra of all three species in Trap ON/OFF modes (Fig. S1)

    - folder Theoretical contains
        - .log files for each considered species
        - e.g.: folder C11H9+ contains folders for the
            - NapC7+
            - NapC7+Ne
            - NapCH2+
            - NapCH2+Ne
        These contain all .log files needed to reproduce Figs. 4, 5, 6 of the main
        mansucript and Figs. S3, S4, S5, S6, S7, S8, S9 of the supplementary material
        - folder Fig7_EnergyProfile containing
            - all minima and transition states for the computed energy profile (doublet
            spin state surface) for the H loss from NapCH3+ leading to NapCH2+ and NapC7+
            (Fig. 7)