Abstract
Excited states of the halogenated methanol derivatives CH2XOH (X = F, Cl, Br) relevant to atmospheric chemistry are investigated with use of ab initio multireference configuration interaction (MRD-CI) calculations. For CH2FOH three characteristic dipole allowed transitions were computed: 11A‘ ‘ ← X1A‘ at 7.89 eV, 21A‘ ‘ ← X1A‘ at 9.03 eV, and 31A‘ ‘ ← X1A‘ at 10.21 eV. The first dipole allowed transitions in CH2ClOH are computed with 1.5 eV lower excitation energies (at 7.32 eV (11A‘ ‘ ← X1A‘) and around 8 eV (21A‘ ← X1A‘ and 21A‘ ‘ ← X1A‘)). The first transitions in CH2BrOH are calculated with excitation energies of 6.29 (11A‘ ‘ ← X1A‘), 6.67 (21A‘ ← X1A‘), and 7.59 eV (21A‘ ‘ ← X1A‘). These differences can be understood due to the influence of the different charge distributions at the halogen atoms.
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