Multireference configuration interaction calculations are carried out for ground and excited states of dichloromethanol, Cl2CHOH, to investigate two important photofragmentation processes relevant to atmospheric chemistry. Five low-lying excited states (11A″, 21A′, 13A″, 23A″ and 13A′) in the energy range between 6.4 and 7.5 eV are found to be highly repulsive for C–Cl elongation, leading to ClCHOH (X2A) and Cl (X2P). Photodissociation along the C–O bond resulting in CHCl2 (X2A′) and OH (X2Π) has to overcome a barrier of about 0.5 eV because the low-lying excited states 11A″, 13A′ and 13A″ become repulsive only after the C–O bond is elongated by about 0.3 Å.
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Vol. 76 • No. 2