C_6H_6可见光与红外跃迁强度的代数方法计算  

The Application of Algebraic Method to Intensities of Visible and Infrared Transition of C_6H_6

作　　者：卢道明[1] 平加伦[2] 

机构地区：[1]南平师范高等专科学校物理系,南平353000 [2]南京师范大学物理系,南京210097

出　　处：《Chinese Journal of Chemical Physics》2004年第2期131-138,共8页化学物理学报（英文）

基　　金：ProjectsupportedbytheNationalNaturalScienceFoundationofChina

摘　　要：在Iachello Oss的代数模型中 ,采用对称化基 ,利用在能谱计算中得到的分子的波函数的基础上 ,计算了C6H6和C6D6分子拉伸振动模式的可见光与红外跃迁强度 ,给出了拉曼跃迁的计算式 .跃迁算符的形式由分子对称性决定 .其中对称化基的构造 ,采用了对称化玻色表象方法 ,大大简化了计算 .计算结果与实验观测符合的相当好 .这表明其它振动模式与拉伸振动模式之间的耦合 ,或者很弱 ,或者可通过等效参数考虑进来 .研究表明 。Based on the wavefunctions obtained in the calculation of C-H stretching overtones of C 6H 6 and C 6D 6 molecules, the visible and infrared transition intensities of the molecules for C-H stretching overtones up to as high as ν=10 are described by the Iachello-Oss algebraic model on the symmetric bases. The formula for Raman transition is also given. The operators for the transition are constructed according to the symmetry of the molecule. The construction of the symmetric bases is greatly simplified by using the symmetrized boson representation technique. Combining with the overtones calculation, the present work shows the vibration mode of C-H stretching is the local mode, which is consistent with other works. The agreement between the calculated results and observations is very good. The agreement indicates that the coupling between C-H stretching mode and other modes is weak or the coupling effects can be absorbed in the adjustment of parameters. The high precision calculation of the properties of molecules can be achieved by the algebraic model with fewer parameters compared with the traditional method. It also indicates that the combination of algebraic model and the symmetrized boson representation technique is a very powerful tool for describing the vibration of molecules.

关 键 词：代数模型 对称化玻色表象 拉伸振动 跃迁 

分 类 号：O432.12[机械工程—光学工程]