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- W2070530376 abstract "Nonlinear optical properties of zwitterionic sigma-conjugated systems were theoretically investigated with relation to the electron correlation effects at the ab initio molecular orbital level. We examined the strong electron correlation effects on the first- and second-order hyperpolarizabilities in the specific systems with effective pi-sigma-pi and (or) pi-sigma-n interactions. The electron correlation effects on the hyperpolarizabilities strongly depend on the type of substituents, conformations, spacer size, and basis sets. It was found that the Hartree-Fock level calculations qualitatively predict the behavior of the hyperpolarizabilities after considering the correlation effects. Through-space/-bond interaction analysis quantitatively revealed that the electron correlation effects on the hyperpolarizabilities were induced mainly by the sigma-conjugations on the spacer unit in the zwitterionic sigma-systems." @default.
- W2070530376 created "2016-06-24" @default.
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- W2070530376 date "2007-08-01" @default.
- W2070530376 modified "2023-09-23" @default.
- W2070530376 title "Strong Electron Correlation Effects on First- and Second-Order Hyperpolarizabilities in Zwitterionic σ-Conjugated Systems: Its Dependence on Substituents, Conformations, Spacer Size, and Basis Sets" @default.
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- W2070530376 doi "https://doi.org/10.1021/jp0725376" @default.
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