| 多芳环吡啶鎓电子光谱的量子化学研究 |
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| 引用本文： | 王学杰,叶率官.多芳环吡啶鎓电子光谱的量子化学研究[J].计算机与应用化学,1993(1). |
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| 作者姓名： | 王学杰 叶率官 |
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| 作者单位： | 浙江教育学院生化系，浙江大学化学系 杭州 310027，杭州 310027 |
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| 摘 要： | 用自编的PPP-SCF-CI法微机程序对六种自合成的多芳环吡啶鎓化合物的吸收光谱和荧光峰波长进行了计算,得到了与实验值相当一致的计算结果,并用计算得到的信息对实验值进行了分析。
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| 关 键 词： | 分子轨道 多芳环吡啶鎓 荧光光谱 |
PPP-SCF-CI CALCULATIONS OF THE ELECTRONIC SPECTRA OF MULTIARYLPYRIDINIUM COMPOUNDS |
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| Wang Xuejie.PPP-SCF-CI CALCULATIONS OF THE ELECTRONIC SPECTRA OF MULTIARYLPYRIDINIUM COMPOUNDS[J].Computers and Applied Chemistry,1993(1). |
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| Authors: | Wang Xuejie |
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| Abstract: | The electronic spectra of six multiarylpyridinium compounds which were synthesized by authors have been calculated by means of PPP-SCF-CI method. The results are in accord with experimental observations and are discussed. |
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| Keywords: | Molecular orbital Multiarylpyridinium Fluorescence spectrum |
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