Abstract
Ab initio multireference configuration interaction calculations were performed for R-methylthiirane and 2,3-(R,R)-dimethylthiirane in order to determine and elucidate their circular dichroism spectra based on the calculated rotatory strengths and excitation energies. The results enable the assignment of the experimental spectra (Breest et al., Mol. Phys., in press) up to an energy of 7.5 eV.
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