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- W2320141490 abstract "Ab-initio LCAO Hartree-Fock分子軌道計算によりCPHF (Coupled Perturbed Hartree-Fock) 法を用いてポリアセチレンおよびポリジアセチレンオリゴマーの共役主鎖方向の3次非線形分極率γzzzzを計算した. 計算はポリアセチレンオリゴマーの非共鳴波長領域におけるTHG実測値を定量的に再現し, 妥当である. ポリアセチレンオリゴマーはポリジアセチレンオリゴマーと比較して大きなγzzzzを有し, 共役構造が3次非線形性に影響を及ぼすことが判明した. オリゴマーの計算より無限鎖長ポリマーの非線形性の大小関係を定性的に予測できることから, 共役系ポリマーの3次非線形性発現機構の空間的局所性が確認できる." @default.
- W2320141490 created "2016-06-24" @default.
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- W2320141490 date "1994-01-01" @default.
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- W2320141490 title "Special Issue on Computational Polymer Science. I. Ab-initio LCAO Hartree-Fock Molecular Orbital Study on the Cubic Hyperpolarizabilitiy of Conjugated Oligmers." @default.
- W2320141490 doi "https://doi.org/10.1295/koron.51.223" @default.
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