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- W2092147698 abstract "The combined density functional theory and multireference configuration interaction method (DFT/MRCI) has been employed to explore the ground and low-lying electronically excited states of various β-carotene monocis and dicis isomers. Although the excitation energies are generally somewhat underestimated by DFT/MRCI, the experimental trends are well reproduced and allow an interpretation of the main bands of the UV–Vis spectra. The optically bright signal is correctly assigned to S0→S2, corresponding to the HOMO → LUMO transition, whereas the so-called cis-band originates mainly from the S0→S4 transition and arises from HOMO−1 → LUMO and HOMO → LUMO+1 excitations. The calculations reveal a correlation between the oscillator strengths of these transitions and the C6–C6′ distance thus explaining the effect of the molecular configuration on the shape of the UV–Vis spectra." @default.
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- W2092147698 date "2010-07-01" @default.
- W2092147698 modified "2023-09-23" @default.
- W2092147698 title "Theoretical study of the low-lying excited states of -carotene isomers by a multireference configuration interaction method" @default.
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- W2092147698 doi "https://doi.org/10.1016/j.chemphys.2010.02.011" @default.
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