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• W2069598944 abstract "Excitation energies and out-of-plane spatial character (z2) of the lowest ππ* singlet and triplet states of trans-1-3,5,-hexatriene were described as a function of various basis sets and electron correlation procedures. Configuration interaction (CI) utilized all single and double excitations, (1+2)CI, arising within the λ-system. Excitation energies and (z2) values were 11Ag(0.00 eV, 33.2a20), 1 3Bu(4.11 eV, 34.1a20), 1 3 Ag(5.80 eV, 34.4 a20), 2 1 Ag(6.83 eV, 35.7a20), and 1 1 Bu(7.40 eV, 54,8a20. These calculations suggest that hexatriene may be the shortest polyene to evidence the ππ* singlet state ordering characteristic of longer polyenes such as carotenoid pigments and the visual chromophore. Implications for the photochemistry of the vitamin D field are also discussed." @default.
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• W2069598944 date "1976-10-01" @default.
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• W2069598944 title "Ab initio theoretical description of low-lying (ππ) excited states of trans-1,3,5-hexatriene using slater-type orbitals" @default.
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• W2069598944 doi "https://doi.org/10.1016/0009-2614(76)80755-5" @default.
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