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- W2029251500 endingPage "6774" @default.
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- W2029251500 abstract "The second-order polarizability tensor (β) components of polymethineimine oligomers have been computed with the semiempirical intermediate neglect of differential overlap (INDO) coupled either to sum-over-states (SOS) or finite-field real space approach. Our goal is to rationalize the sign reversal of the longitudinal β component with chain length. The INDO results are shown to compare well with the values obtained from previous ab initio calculations. Using a four-state SOS model that reproduces correctly the evolution of β with chain length, we demonstrate that the shape of the β curve can be explained as resulting from the competition between two contributions of opposite signs. In the framework of a real-space approach, those contributions are found to correspond to bond charge and bond polarization phenomena." @default.
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- W2029251500 date "2001-10-08" @default.
- W2029251500 modified "2023-10-18" @default.
- W2029251500 title "Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains" @default.
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- W2029251500 doi "https://doi.org/10.1063/1.1401822" @default.
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