Formation of H₃O⁺ in the Ionization and Fragmentation of Ethanol Induced by Electron Beam Irradiation

Figure 4

Calculated potential energy diagrams for the formation of H₃O⁺ via concerted (a) and sequential (b) processes. The energy values in (a) and (b) are relative to the ionic ground state CH₃CH₂OH⁺ (0.00 eV) in (a). The single point energy is calculated at the CCSD(T)/aug-cc-pVQZ level, and all the values include the zero-point vibrational energy corrections which are calculated with the M06-2X/def2TZVP level. The reaction pathway has been confirmed by the intrinsic reaction coordinate (IRC) calculation. The black, blue, and red balls represent carbon, hydrogen, and oxygen atoms, respectively.