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• W2044289575 abstract "Exact low-lying states of Pariser-Parr-Pople (PPP) and Hubbard models with N ⩽ 12 sites are obtained by diagrammatic valence-bond (VB) methods. Comparison of finite chains and rings for regular Hubbard models with U = 4 | t | demonstrates the accuracy of N → ∞ extrapolations. Standard molecular PPP parameters for alternating CC bonds give an N → ∞ absorption maximum at Eg = 2.8 ± 0.2 eV for gas-phase polyacetylene. Molecular PPP parameters in regular polyene radicals lead to positive and negative spin densities, with |ϱ−/ϱ+|∼ 0.42 at N = 50. slightly above the (CH)x value. Correlations in interacting Heisenberg antiferromagnetic chains are shown to shift the midgap state and to produce long-range interactions among spin solitons. The qualitatively different electronic structure of even and odd polyenes is used to associate (CH)x gap state with excitations of a static distribution of finite segments with molecular PPP correlations." @default.
• W2044289575 created "2016-06-24" @default.
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• W2044289575 date "1984-04-01" @default.
• W2044289575 modified "2023-10-18" @default.
• W2044289575 title "Optical excitations of even and odd polyenes with molecular PPP correlations" @default.
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• W2044289575 doi "https://doi.org/10.1016/0379-6779(84)90066-3" @default.
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