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1 August 2002 Photofragmentation of Dichloromethanol Cl2CHOH Along C–O and C–Cl Cleavages: A Theoretical Study
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Abstract

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.

Max Mühlhäuser, Melanie Schnell, and Sigrid D. Peyerimhoff "Photofragmentation of Dichloromethanol Cl2CHOH Along C–O and C–Cl Cleavages: A Theoretical Study," Photochemistry and Photobiology 76(2), 176-180, (1 August 2002). https://doi.org/10.1562/0031-8655(2002)076<0176:PODCCA>2.0.CO;2
Received: 4 January 2002; Accepted: 1 April 2002; Published: 1 August 2002
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