| A Density Functional Theory Study on Electronic Structure and Second—order Nonlinear Optical Properties of Some Push—Pull Molecules |
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| 引用本文： | 洒荣建,吴克琛,林晨升,刘萍,莽朝永.A Density Functional Theory Study on Electronic Structure and Second—order Nonlinear Optical Properties of Some Push—Pull Molecules[J].中国化学,2003,21(4):377-381. |
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| 作者姓名： | 洒荣建 吴克琛 林晨升 刘萍 莽朝永 |
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| 作者单位： | StateKeyLaboratoryofStructuralChemistry,FujianInstituteofResearchontheStructureofMatter,ChineseAcademyofSciences,Fuzhou,Fujian350002,China |
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| 基金项目： | theNationalNaturalScienceFoundationofChina (Nos .699780 2 1and 2 0 173 0 64 )，theFujianProvincialNaturalSci enceFoundationofChina (No .E9910 0 3 0 ) |
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| 摘 要： | Time-dependent density-functional theory(TDDFT)has been applied to calculate the electronic structure and second-order nonlinear optical(NLO) properties of some organic molecules.The two-dimensional(2-D)charge transfer charateristics of calculated molecules were studied and compared with corresponding experimental results.All the theoretical results agree well with the measurement.For 2-D molecule with two-fold symmetry,the dominant charge transfer is off-diagonal,while for three-fold symmetry 2-D molecule,the dominant charge transfer is not only between branches and central group but also among branches.
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| 关 键 词： | 非线性光学性质 密度 分子结构 电子结构 有机分子 |
A Density Functional Theory Study on Electronic Structure and Second-order Nonlinear Optical Properties of Some Push-Pull Molecules |
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| Sa Rong‐Jian,Wu Ke‐Chen,Lin Chen‐Sheng,Liu Ping,Mang Chao‐Yong.A Density Functional Theory Study on Electronic Structure and Second-order Nonlinear Optical Properties of Some Push-Pull Molecules[J].Chinese Journal of Chemistry,2003,21(4):377-381. |
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| Authors: | Sa Rong‐Jian Wu Ke‐Chen Lin Chen‐Sheng Liu Ping Mang Chao‐Yong |
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| Abstract: | Time dependent density functional theory (TDDFT) has been applied to calculate the electronic structure and second order nonlinear optical (NLO) properties of some organic molecules. The two dimensional (2 D) charge transfer characteristics of calculated molecules were studied and compared with corresponding experimental results. All the theoretical results agree well with the measurement. For 2 D molecule with two fold symmetry, the dominant charge transfer is off diagonal, while for three fold symmetry 2 D molecule, the dominant charge transfer is not only between branches and central group but also among branches. |
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| Keywords: | TDDFT electronic absorption spectra second order NLO property 2 D charge transfer |
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