Abstract
A theoretical study on the electronic absorption spectrum of nitryl chloride, ClNO 2, has been carried out using multi-reference configuration interaction, MRD-CI, methods with cc-pVDZ + sp and cc-pVTZ + sp basis sets. The electronic spectrum is characterized by two very strong transitions ( f from 0.30 to 0.67 ) at 7.04 eV ( 3 1 A 1← X 1 A 1 ) and 7.25 eV ( 3 1 B 2← X 1 A 1 ). Further, the transition at 5.77 eV ( 2 1 A 1← X 1 A 1 ) is predicted to be somewhat less intense ( f=0.02). In addition, the potential energy curves for the ground and low-lying singlet excited states are examined along the Cl–N bond cleavage. Also, triplet excited states of ClNO 2 are discussed.
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