| 苯及其衍生物的从头计算研究 |
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| 引用本文： | 陈志敏,曾荣英,邝代治,唐文清,邹文玉.苯及其衍生物的从头计算研究[J].电工标准与质量,2004,19(4):80-82. |
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| 作者姓名： | 陈志敏 曾荣英 邝代治 唐文清 邹文玉 |
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| 作者单位： | [1]衡阳师范学院化学与材料科学系，湖南衡阳4210008 [2]衡阳师范学院实验室与资产管理处，湖南衡阳421008 |
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| 摘 要： | 采用HF／6—311G对苯及其衍生物进行结构优化，并对其电荷布居、振动光谱等进行了探讨，试图找出它们的规律性，为实验研究提供有意义的指导．
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| 关 键 词： | 苯 硝基苯 苯甲酸 苯甲腈 苯甲醛 从头计算 电子结构 振动光谱 |
Ab Initio Calculations of the Benzene and the Benzene Derivate |
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| CHEN Zhi-min,ZENG Rong-ying,KUANG Dai-zhi,TANG Wen-qing,ZOU Wen-yu.Ab Initio Calculations of the Benzene and the Benzene Derivate[J].Journal of Changsha University of Electric Power(Natural Science Edition),2004,19(4):80-82. |
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| Authors: | CHEN Zhi-min ZENG Rong-ying KUANG Dai-zhi TANG Wen-qing ZOU Wen-yu |
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| Affiliation: | CHEN Zhi-min~1,ZENG Rong-ying~1,KUANG Dai-zhi~1,TANG Wen-qing~2,ZOU Wen-yu~1 |
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| Abstract: | A study of the benzene and the benzene derivate have been performed through ab initio calculation using Hatree-Fock/6-311G basis set in Gaussian 98 package.The geometrical structure of the benzene and the benzene derivate have been optimized, and the vibrational spectra of these derivates and the electronic distribution of the atomic charges have been investigated.The authors try to find their regularity and explore the meaningful guide to the experimental investigation. |
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| Keywords: | benzene nitrobenzene benzoic acid benzonitride benzaldehyde ab initio electronic structure (vibrational) spectra |
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