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Analysis of Time-Dependent Density Functional Theory of Transition Wavelengths of Thioaldehydes and Thioketones |
| HE Xiang;WANG Fan |
| Department of Physics, Nanjing University, Nanjing 210093 |
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| Cite this article: |
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HE Xiang, WANG Fan 2006 Chin. Phys. Lett. 23 1738-1741 |
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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 PBE0 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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31.15.Ew
33.50.-j
71.15.Mb
78.55.Kz
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Published: 01 July 2006
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| PACS: |
31.15.Ew
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33.50.-j
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(Fluorescence and phosphorescence; radiationless transitions, quenching (intersystem crossing, internal conversion))
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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78.55.Kz
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(Solid organic materials)
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