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- W2000416982 abstract "We have developed a way to control the wave function to improve the second-order optical nonlinearity in organic materials. We simulated second-order hyperpolarizability ensuremath{beta} of four types of molecules with a polydiacetylene structure with donor and acceptor substitutions with the Austin Model 1 method of Dewar et al. [J. Am. Chem. Soc. 107, 3902 (1985)]. To improve ensuremath{beta} by wave-function control, the transition dipole moment ${r}_{mathrm{gn}}$ and dipole-moment difference ensuremath{Delta}r between the ground and excited states must be optimized simultaneously by controlling the charge separation of the wave function by adjusting conjugated lengths and donor- and acceptor-substitution sites. We expect a maximum second-order hyperpolarizability per unit molecular length of about 3000ifmmodetimeselsetexttimesfi{}${10}^{mathrm{ensuremath{-}}30}$ esu/(10 Ar{}) at a detuning energy of 0.2 eV, which corresponds to an electro-optic coefficient g100${r}_{33}$(${mathrm{LiNbO}}_{3}$). The sharpening absorption band should induce an exceptionally large electro-optic coefficient g10 000${r}_{33}$(${mathrm{LiNbO}}_{3}$)." @default.
- W2000416982 created "2016-06-24" @default.
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- W2000416982 date "1991-12-15" @default.
- W2000416982 modified "2023-10-17" @default.
- W2000416982 title "Erratum: Enhancing second-order nonlinear optical properties by controlling the wave function in one-dimensional conjugated molecules" @default.
- W2000416982 doi "https://doi.org/10.1103/physrevb.44.13175" @default.
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