Ab Initio MRD-CI Investigation of the Electronic Spectrum of Dichloromethanol Cl2CHOH

Multireference configuration interaction calculations (MRD-CI) are performed to compute excited states of dichloromethanol Cl₂CHOH, a species relevant to atmospheric chemistry. Oscillator strengths f are also calculated to predict the electronic spectrum. Four strong transitions calculated at 7.12 eV (1¹A″←X¹A′), 7.50 eV (2¹A″←X¹A′), 8.38 eV (3¹A″←X¹A′), and 8.8 eV (5¹A″←X¹A′) can serve as a guideline for experimental search. The corresponding triplet states are also given.