Fig. 6: Comparison of the parameters that are most relevant to explaining the trends in \({\rm H}_{3}^{+}\) yields.
From: Factors governing \({\rm H}_{3}^{+}\) formation from methyl halogens and pseudohalogens
The H(2)–H(3) distances, in Å, in the CH3X2+ dications, where X = OH, Cl, NCS, CN, SCN, and I (blue numbers, circles, and line), the adiabatic relaxation energies ΔErlx, Eq. (1), in eV, corresponding to the lowest singlet states of the doubly ionized CH3X molecules (red numbers, squares, and line), and the dissociation energies ΔEdiss, Eq. (2), also in eV, associated with the fragmentation of the CH3X2+ species into H2 and CHX2+ (green numbers, diamonds, and line) resulting from the most accurate DIP-EOMCC computations carried out in the present study described in Methods: Electronic structure calculations are shown alongside the normalized yields of \({\rm H}_{3}^{+}\) relative to all dication channels taken from Table 1 for X = OD, Cl, and NCS (magenta numbers and bars) and assumed to be zero for the remaining species that do not generate appreciable \({\rm H}_{3}^{+}\) amounts. The H–H bond length of an isolated H2 molecule is highlighted in gray. All data used to create the figure are included within it.
