| Analysis of Time-Dependent Density Functional Theory of Transition Wavelengths of Thioaldehydes and Thioketones |
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| 作者姓名： | 何翔 王凡 |
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| 作者单位： | Department of Physics, Nanjing University, Nanjing 210093 |
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| 基金项目： | Supported by the National Natural Science Foundation of China under Grant No 10375030. |
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| 摘 要： |
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| 关 键 词： | 转换波长 硫醛 硫酮 发射波长 |
| 收稿时间： | 2005-12-20 |
| 修稿时间： | 2005-12-20 |
Analysis of Time-Dependent Density Functional Theory of Transition Wavelengths of Thioaldehydes and Thioketones |
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| HE Xiang, WANG Fan.Analysis of Time-Dependent Density Functional Theory of Transition Wavelengths of Thioaldehydes and Thioketones[J].Chinese Physics Letters,2006,23(7):1738-1741. |
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| Authors: | HE Xiang WANG Fan |
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| Abstract: | Thioaldehydes and thioketones are candidates of new photoluminescence materials. The time-dependent density functional theory is applied to calculate the absorption and emission wavelengths of ten thiocarbonyl compounds using both B3LYP and PBEO functionals. The theoretical results are in agreement with the measurable ones. Furthermore, it is found that the maximum absorption and emission wavelengths are linearly correlated to the C-S bond lengths. |
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