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- W2008659211 abstract "Multireference configuration interaction (MRD-CI) calculations are used to compute the electronic spectrum of glyoxal (CHO)2, a key species in atmospheric chemistry. The calculations place the first dipole-allowed transition 11Au←X1Ag at 2.80 eV (442.8 nm) with an oscillator strength of 0.0002 and the dipole forbidden 11Bg ← X1Ag transition at 4.22 eV (293.8 nm), in accordance with prior experiments. In addition, a much stronger transition (31Bu ← X1Ag) at 8.51 eV (145.7 nm) is predicted, which has not yet been reported in the literature. This transition corresponds to 1bg → 2au excitation and can be characterized as π(CO) → π∗(CO) type in accordance with the computed relatively large oscillator strength f = 0.38. The corresponding triplet states are also computed." @default.
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- W2008659211 date "2006-08-10" @default.
- W2008659211 modified "2023-09-27" @default.
- W2008659211 title "Ab initio MRD-CI investigation of the electronic spectrum of glyoxal (CHO)2" @default.
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- W2008659211 doi "https://doi.org/10.1080/00268970600797808" @default.
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