| Au的乙炔配合物非线性光学性质的量子化学计算 |
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| 引用本文： | 曾薇,丁涪江,赵可清,ZHAO Ke-Qing.Au的乙炔配合物非线性光学性质的量子化学计算[J].化学学报,2008,66(17):1935-1942. |
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| 作者姓名： | 曾薇 丁涪江 赵可清 ZHAO Ke-Qing |
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| 作者单位： | 四川师范大学化学与材料科学学院,成都,610066;四川师范大学化学与材料科学学院,成都,610066;四川师范大学化学与材料科学学院,成都,610066 |
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| 摘 要： | 对过渡金属Au的有机配合物Ph3PAuC≡CR (R＝C6H4OCH3, Ph, C6H4NO2和PyNO2)的极化率和一阶、二阶超极化率进行了量子化学计算. 构型在B3LYP/CEP-121G水平优化. 用有效模型势方法和二阶多体微扰方法分别考虑了相对论效应和电子相关效应. 对基组进行了慎重的选择, 以ECP-HYPOL基组为对照标准, 在LFK基组基础上简化得到一个较小的基组LFK2. 计算结果与实测结果趋势一致.
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| 关 键 词： | Au配合物 非线性光学性质 基组 从头算 |
| 收稿时间： | 2008-1-24 |
| 修稿时间： | 2008-3-28 |
Quantum Chemistry Calculations of the Nonlinear Optical Properties of Gold Acetylide Complexes |
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| ZENG Wei,Wei DING,DING Fu-Jiang,ZHAO Ke-Qing.Quantum Chemistry Calculations of the Nonlinear Optical Properties of Gold Acetylide Complexes[J].Acta Chimica Sinica,2008,66(17):1935-1942. |
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| Authors: | ZENG Wei Wei DING DING Fu-Jiang ZHAO Ke-Qing |
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| Institution: | (College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066) |
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| Abstract: | Components of the static electric dipole polarizability (α), the first and second hyperpolarizability (β, γ) tensors have been calculated by an ab initio method for four complexes containing gold, Ph3PAuC≡CR (R＝C6H4OCH3, Ph, C6H4NO2 and PyNO2). Their geometries were optimized at the B3LYP/CEP-121G level. The relativistic corrections and electron correlation effects have been taken into account by the effective-core potential and the second-order many body perturbation theory calculations. A simplified basis set LFK2, has been presented based on the ECP-HYPOL and LFK basis sets. The calculation results were consistent with experimental ones. |
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| Keywords: | gold complex nonlinear optical property basis set ab initio |
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