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2,3,7,8-TCDD分子结构及振动光谱的理论研究
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
作者姓名:朱瑞晗  杨雪  孙小伟  李昌立  苟立丹
作者单位:长春理工大学,长春,130022;吉林化工学院,吉林,132022
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。

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
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
Authors:Zhu Ruihan  Yang Xue  Sun Xiaowei  Li Changli  Gou Lidan
Affiliation:1.Changchun University of Science and Technology;Changchun;132022;2.Jilin Institute of Chemical Technology;Jilin;132022
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.
Keywords:TCDD
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