| 2,3,7,8-TCDD分子结构及振动光谱的理论研究 |
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| 引用本文： | 朱瑞晗,杨雪,孙小伟,李昌立,苟立丹. 2,3,7,8-TCDD分子结构及振动光谱的理论研究[J]. 大学物理实验, 2009, 22(2): 30-34 |
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| 作者姓名： | 朱瑞晗 杨雪 孙小伟 李昌立 苟立丹 |
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| 作者单位： | 长春理工大学,长春,130022;吉林化工学院,吉林,132022 |
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| 摘 要： | 本文用B3LYP方法,在6-31G＊基组水平上对2,3,7,8-TCDD分子的构型进行了优化,得到它的稳定构型为平面型,具有D2h对称性。在优化构型的基础上计算了红外光谱和Raman光谱,并进行了振动分析。
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| 关 键 词： | TCDD 密度泛函 振动光谱 |
THEORY STUDY ON STRUCTURE AND VIBRATIONAL SPECTRA OF 2,3,7,8-TCDD |
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| Zhu Ruihan,Yang Xue,Sun Xiaowei,Li Changli,Gou Lidan. THEORY STUDY ON STRUCTURE AND VIBRATIONAL SPECTRA OF 2,3,7,8-TCDD[J]. Physical Experiment of College, 2009, 22(2): 30-34 |
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| Authors: | Zhu Ruihan Yang Xue Sun Xiaowei Li Changli Gou Lidan |
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| Affiliation: | 1.Changchun University of Science and Technology;Changchun;132022;2.Jilin Institute of Chemical Technology;Jilin;132022 |
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| Abstract: | The geometric structure of 2,3,7,8-TCDD has been optimized by using density functional methods(B3LYP) with 6-31G* basis set.Vibrational spectra have been computed at the same level.It is concluded that 2,3,7,8-TCDD has a planar D2h structure,and the spectra are in excellent agreement with the experiment. |
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| Keywords: | TCDD |
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