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- W2021074085 abstract "We have studied, at the second-order Møller–Plesset level of approximation, the solvent effects on the geometry and the first hyperpolarizability of increasingly long polymethineimine oligomers. The geometry is almost unaffected by the solvent whereas the first hyperpolarizability converges much more rapidly with chain length than in gas phase, and is decreased by a factor of two for the polymer. This result is rationalized in terms of a delocalization/asymmetry interplay, related to simple chemical descriptors, and is compared to available results performed on push–pull systems and polyacetylene." @default.
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- W2021074085 date "2004-11-01" @default.
- W2021074085 modified "2023-09-25" @default.
- W2021074085 title "Solvent effects on the geometry and first hyperpolarizability of polymethineimine" @default.
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- W2021074085 doi "https://doi.org/10.1016/j.theochem.2004.08.002" @default.
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