Author/Authors :
Schnell، نويسنده , , Melanie and Mühlhنuser، نويسنده , , Max and Peyerimhoff، نويسنده , , Sigrid D، نويسنده ,
Abstract :
The electronic spectrum of trichloromethanol Cl3COH is predicted by multi-reference configuration interaction calculations up to 8.5 eV. The first dipole-allowed transitions are calculated at 6.8 eV (11A″←X1A′) and 7.1 eV (21A″←X1A′) followed by two transitions at 7.2 eV (21A′←X1A′) and 7.7 eV (31A′←X1A′). The largest oscillator strength (f=0.145) is obtained for the σ→σ*-type excitation 31A″←X1A′ computed around 8 eV. The corresponding triplet states are also given.
