Fig. 3: Energy level diagrams and molecular geometries associated with the double ionization of CH3X species.
From: Factors governing \({\rm H}_{3}^{+}\) formation from methyl halogens and pseudohalogens
The vertical and adiabatic double ionization energies, in eV, of (a) CH3OH, (b) CH3Cl, (c) CH3NCS, (d) CH3CN, (e) CH3SCN, and (f) CH3I molecules associated with the lowest singlet (all systems) and triplet (CH3Cl, CH3CN, and CH3I) states of the respective dications resulting from the most accurate DIP-EOMCC computations performed in the present study (see Methods: Electronic structure calculations for the details) are shown. In each panel, the multiplicities, irreducible representations, and point group symmetries of the states of interest are highlighted in green and the adiabatic relaxation energies ΔErlx, obtained by subtracting the adiabatic double ionization energies from their vertical counterparts corresponding to the lowest singlet states of the CH3X2+ dications, Eq. (1), are emphasized using blue font. All data used to create the figure are included within it.
