| 水溶液中萘及萘的卤素取代物的荧光光谱的理论研究 |
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| 引用本文： | 钱一鸣,李树伟,赵颖,梁晓琴,廖显威.水溶液中萘及萘的卤素取代物的荧光光谱的理论研究[J].四川师范大学学报(自然科学版),2004,27(6):640-641. |
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| 作者姓名： | 钱一鸣 李树伟 赵颖 梁晓琴 廖显威 |
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| 作者单位： | 四川师范大学,化学学院,四川,成都,610066 |
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| 基金项目： | 国家自然科学基金(20134020)资助项目 |
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| 摘 要： | 采用量子化学半经验方法RHF／AMl对萘及(F、Cl、Br)取代的萘进行水溶液中的构型优化，经振动分析，未出现虚频率，在此基础上用RHF／CIS方法分别计算了它们的荧光光谱，并与其气相进行了对比，结果能更好地符合实验值。
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| 关 键 词： | 萘 荧光光谱 量子化学 CIS |
| 文章编号： | 1001-8395(2004)06-0640-02 |
| 修稿时间： | 2004年4月8日 |
Theoretical Study on Fluorescence Spectra of Naphthalene and Naphthalene Halides in Solution |
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| QIAN Yi-ming,LI Shu-wei,ZHAO Ying,LIANG Xiao-qin,LIAO Xian-wei.Theoretical Study on Fluorescence Spectra of Naphthalene and Naphthalene Halides in Solution[J].Journal of Sichuan Normal University(Natural Science),2004,27(6):640-641. |
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| Authors: | QIAN Yi-ming LI Shu-wei ZHAO Ying LIANG Xiao-qin LIAO Xian-wei |
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| Abstract: | The fluorescence spectra of naphthalene and naphthalene halides have been studied. Their geometric configurations have been optimized by semi-empirical method RHF/AM1 of quantum chemistry. There is no imaginary frequency in vibrational analysis. Their fluorescence spectra have also been calculated by RHF/CIS. The results of calculation in solution are in better agreement with experimental values than in gas phase. |
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| Keywords: | Naphthalene Quantum chemistry Fluorescence spectra CIS |
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