Abstract
A computational study of the low-lying singlet and triplet states of bromine nitrite, cis-BrONO, is presented. Calculations of excitation energies and oscillator strengths are reported using multi-reference configuration interaction, MRD-CI, methods in conjunction with the cc-pVDZ + sp and cc-pVTZ + sp basis sets. In agreement with recent experimental work the calculations find two important transitions, namely to the states 21 A′ at 3.99 eV and 41 A′ at 5.27 eV. The corresponding measurements obtained 3.87 and 5.44 eV, respectively. Both states show multi-reference character, representing a linear combination of 3a″ → 4a″ and 9a′ → 10a′ transitions. The potential energy curves for the Br+ONO dissociation are repulsive for both states indicating possible photodissociation. BrO+NO products are not favoured because the corresponding potential energy curves show barriers on the order of 0.5 eV.
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