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• W2024884812 abstract "We apply the valence shell model OM2 [W. Weber and W. Thiel, Theor. Chem. Acc. 103, 495, (2000)10.1007/s002149900083] combined with multireference configuration interaction (MRCI) to compute the vertical excitation energies and transition dipole moments of the low-energy singlet excitations in the polyenes with 4 ⩽ N ⩽ 22π-electrons. We find that the OM2/MRCI descriptions closely resemble those of Pariser-Parr-Pople (PPP) π-electron models [P. Tavan and K. Schulten, Phys. Rev. B 36, 4337, (1987)], if equivalent MRCI procedures and regularly alternating model geometries are used. OM2/MRCI optimized geometries are shown to entail improved descriptions particularly for smaller polyenes (N ⩽ 12), for which sizeable deviations from the regular model geometries are found. With configuration interaction active spaces covering also the σ- in addition to the π-electrons, OM2/MRCI excitation energies turn out to become smaller by at most 0.35 eV for the ionic and 0.15 eV for the covalent excitations. The particle-hole (ph) symmetry, which in Pariser-Parr-Pople models arises from the zero-differential overlap approximation, is demonstrated to be only weakly broken in OM2 such that the oscillator strengths of the covalent documentclass[12pt]{minimal}begin{document}${rm 1B_u^-}$end{document}1Bu− states, which artificially vanish in ph-symmetric models, are predicted to be very small. According to OM2/MRCI and experimental data the documentclass[12pt]{minimal}begin{document}${rm 1B_u^-}$end{document}1Bu− state is the third excited singlet state for N &lt; 12 and becomes the second for N ⩾ 14. By comparisons with results of other theoretical approaches and experimental evidence we argue that deficiencies of the particular MRCI method employed by us, which show up in a poor size consistency of the covalent excitations for N &gt; 12, are caused by its restriction to at most doubly excited references." @default.
• W2024884812 created "2016-06-24" @default.
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• W2024884812 date "2012-03-27" @default.
• W2024884812 modified "2023-10-02" @default.
• W2024884812 title "Electronic excitations in long polyenes revisited" @default.
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• W2024884812 doi "https://doi.org/10.1063/1.3696880" @default.
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