| 由螺旋原子连接的系列立体交叉型分子的光谱与二阶非线性光学性质 |
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| 引用本文： | 张锁秦,封继康,任爱民,李耀先.由螺旋原子连接的系列立体交叉型分子的光谱与二阶非线性光学性质[J].化学学报,2002,60(8):1428-1432. |
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| 作者姓名： | 张锁秦 封继康 任爱民 李耀先 |
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| 作者单位： | 吉林大学化学系,长春(130023);理论化学研究所,长春(130023) |
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| 基金项目： | 国家自然科学基金 (Nos.2 9973 0 10 ,2 9873 0 16,2 0 14 2 0 0 2 )资助项目 |
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| 摘 要： | 用AM1和ZINDO系列方法研究了以螺原子连接的立体交叉型分子的几何构型，研 究了各分子的稳定构型并以稳定构型为基础，计算了这些分子的电子光谱，二阶非 线性光学系数β_μ, β_0，考察了取代基变化对β_μ的影响。计算结果表明所设 计分子兼具较大的二阶非线性光学系数和较高的透过率，有希望成为一类新型的二 阶非线性光学材料。
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| 关 键 词： | 构型 非线性光学 光学材料 微分重叠间忽略近似 |
| 修稿时间： | 2001年11月20 |
Electronic Spectra and Nonlinear Second-order Optical Properties of Series of Spiro-atom Linked Three-dimensional Molecules |
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| Zhang Suoqin,Feng Jikang,Ren Aimin,Li Yaoxian.Electronic Spectra and Nonlinear Second-order Optical Properties of Series of Spiro-atom Linked Three-dimensional Molecules[J].Acta Chimica Sinica,2002,60(8):1428-1432. |
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| Authors: | Zhang Suoqin Feng Jikang Ren Aimin Li Yaoxian |
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| Institution: | Department of Chemistry,Changchun(130023);State Key Laboratory of Theoretical and Computational Chemistry,Changchun(130023) |
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| Abstract: | The geometry structure, electronic spectra and nonlinear second order optical properties of series of spiro atom linked three dimensional molecules were investigated using AM1 and ZINDO series method. The relationship between the nonlinear second order optical properties of studied molecules and their substitutes was discussed. The calculated results show that these molecules have high transparence as well as large nonlinear second order optical susceptibilities. |
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| Keywords: | AM1 ZINDO SOS nonlinear second order optical susceptibilities |
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