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• W2036328353 abstract "Vertical excitation energies up to about 9 eV, and related oscillator strengths, were calculated by multireference configuration interaction (MRCI) methods for singlet and triplet states of BrOBr in C2v symmetry, including the low-lying s- and p-Rydberg states. Observed maxima in the visible/UV spectra were identified as excitations to 13B1 (665 nm, 1.86 eV), 11B1 (520 nm, 2.38 eV), 11B2 (355 nm, 3.49 eV), 21A1 (314 nm, 3.94 eV), and 31B2 (∼200 nm, ∼6.20 eV). The calculated vertical excitation energies lie within 0.1 eV of the observed values. Many more singlet and weaker triplet excitations are predicted. Although most excited states have small oscillator strengths, that of 31B2 is very large. Vertical excitation energies were also calculated at the 11A′ ground state geometry of the BrBrO isomer. Using DFT/B3LYP and CCSD(T) (CC) methods with the 6-311+G(3df) basis set, geometries were optimized for about 12 excited singlet and triplet states of BrOBr in C2v symmetry. Frequency analysis showed that many states, including 11B1, 11B2, 13B1, and 13B2, are not stable. Cs structures corresponding to 11B1, 13B1, and 13B2 were optimized. In addition, geometry optimizations were performed for the lowest singlet and triplet A′ and A′′ states of BrBrO. This isomer lies 0.61 (CC) to 0.66 eV (MRCI) above BrOBr. Comparison was made with the lowest excited states of Cl2O and F2O." @default.
• W2036328353 created "2016-06-24" @default.
• W2036328353 creator A5038332899 @default.
• W2036328353 date "2010-04-26" @default.
• W2036328353 modified "2023-09-27" @default.
• W2036328353 title "Excited States of Dibromine Monoxide (Br₂O): MRCI, Coupled Cluster, and Density Functional Studies" @default.
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• W2036328353 doi "https://doi.org/10.1021/jp102170h" @default.
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