Lu Daoming, Ping Jialun. The Application of Algebraic Method to Intensities of Visible and Infrared Transition of C6H6[J]. Chinese Journal of Chemical Physics , 2004, 17(2): 131-138. doi: 10.1088/1674-0068/17/2/131-138
Citation: Lu Daoming, Ping Jialun. The Application of Algebraic Method to Intensities of Visible and Infrared Transition of C6H6[J]. Chinese Journal of Chemical Physics , 2004, 17(2): 131-138. doi: 10.1088/1674-0068/17/2/131-138

The Application of Algebraic Method to Intensities of Visible and Infrared Transition of C6H6

doi: 10.1088/1674-0068/17/2/131-138
Funds:  Project supported by the National Natural Science Foundation of China.
  • Received Date: 2003-06-10
  • Based on the wavefunctions obtained in the calculation of C-H stretching overtones of C6H6 and C6D6 molecules,the visible and infrared transition intensities of the molecules for C-H stretching overtones up to as high as v=0 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.
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The Application of Algebraic Method to Intensities of Visible and Infrared Transition of C6H6

doi: 10.1088/1674-0068/17/2/131-138
Funds:  Project supported by the National Natural Science Foundation of China.

Abstract: Based on the wavefunctions obtained in the calculation of C-H stretching overtones of C6H6 and C6D6 molecules,the visible and infrared transition intensities of the molecules for C-H stretching overtones up to as high as v=0 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.

Lu Daoming, Ping Jialun. The Application of Algebraic Method to Intensities of Visible and Infrared Transition of C6H6[J]. Chinese Journal of Chemical Physics , 2004, 17(2): 131-138. doi: 10.1088/1674-0068/17/2/131-138
Citation: Lu Daoming, Ping Jialun. The Application of Algebraic Method to Intensities of Visible and Infrared Transition of C6H6[J]. Chinese Journal of Chemical Physics , 2004, 17(2): 131-138. doi: 10.1088/1674-0068/17/2/131-138

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