| 含Pt配合物电子结构和非线性光学性质的TDDFT研究 |
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| 引用本文： | 洪涛,吴克琛,莽朝永,林晨升,张明昕,韦永勤,刘彩萍,周张锋,庄伯涛. 含Pt配合物电子结构和非线性光学性质的TDDFT研究[J]. 结构化学, 2004, 23(7): 788-792 |
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| 作者姓名： | 洪涛 吴克琛 莽朝永 林晨升 张明昕 韦永勤 刘彩萍 周张锋 庄伯涛 |
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| 作者单位： | 结构化学国家重点实验室,中国科学院福建物质结构研究所,福州,350002;中国科学院研究生院,北京100039;结构化学国家重点实验室,中国科学院福建物质结构研究所,福州,350002 |
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| 基金项目： | 国家自然科学基金资助项目(69978021，20173064，90203017) |
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| 摘 要： | 利用含时密度泛函理论(TDDFT)对trans-(PEt3)2Pt(X)(p-Ph-NO2)的有机金属配合物进行结构优化, 并计算了电子光谱和二阶非线性光学(NLO)性质, 结果表明在1064 nm光场下, 2个分子的共振效应很强, 在远离共振的1907nm的下, 分子的一阶超极化率是尿素的40倍左右。
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| 关 键 词： | 电子结构 非线性光学 TDDFT |
TDDFT Studies on the Electronic Structures and Nonlinear Optical Properties of Two Pt Complexes |
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| HONG Taoa,b WU Ke-Chena MANG Chao-Yonga LIN Chen-Shenga ZHANG Ming-Xina WEI Yong-Qina LIU Cai-Pinga ZHOU Zhang-Fenga ZHUANG Bo-Taoa a. TDDFT Studies on the Electronic Structures and Nonlinear Optical Properties of Two Pt Complexes[J]. Chinese Journal of Structural Chemistry, 2004, 23(7): 788-792 |
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| Authors: | HONG Taoa b WU Ke-Chena MANG Chao-Yonga LIN Chen-Shenga ZHANG Ming-Xina WEI Yong-Qina LIU Cai-Pinga ZHOU Zhang-Fenga ZHUANG Bo-Taoa a |
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| Abstract: | The electronic absorption spectra and the second-order nonlinear optical properties of two trans- (PEt3)2Pt(X)(p-Ph-NO2) (X = I, Br) molecular clusters have been studied by using TDDFT method based on the optimized geometry structures. The calculated results show that the resonant effort is very strong at the wavelength of 1064 nm, and the SHG effects of the corresponding molecules at 1907 nm are about 40 times larger than that of urea molecule. |
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| Keywords: | electronic structure nonlinear optical property TDDFT |
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