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- W2035694211 abstract "Cis-trans photoisomerism of styrene is investigated from a theoretical point of view. Curves of the potential energy as a function of the rotation angle (ω) around the ethylenic bond were obtained for the ground state and a few excited states by the CIPSI PCILO method. The potential surface of the lowest excited singlet is found to have both an absolute minimum at ω = π/2 and a small relative minimum at ω = 0. These findings are consistent with the singlet mechanism for the direct cis-trans photoconversion. The origin of the two energy minima in the S1 potential surface is explained in terms of weights of the local excitations in the zero-order wavefunction." @default.
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- W2035694211 date "1975-12-01" @default.
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- W2035694211 title "Potential energy curves and photochemical cis-trans isomerism in styrene" @default.
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- W2035694211 doi "https://doi.org/10.1016/0009-2614(75)80285-5" @default.
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