中国物理B ›› 2000, Vol. 9 ›› Issue (3): 180-183.doi: 10.1088/1009-1963/9/3/005

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STRETCHING VIBRATIONS OF BENZENE MOLECULE IN THE NONLINEAR MODEL

朱俊1, 陈向荣2, 芶清泉2   

  1. (1)Department of Applied Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • 收稿日期:1999-09-20 出版日期:2000-03-15 发布日期:2005-06-12
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 29673028), and by the Youth Science Research Foundation of Sichuan University (Grant No. 1998-37).

STRETCHING VIBRATIONS OF BENZENE MOLECULE IN THE NONLINEAR MODEL

Zhu Jun (朱俊)a, Chen Xiang-rong (陈向荣)b, Gou Qing-quan (芶清泉)b   

  1. a Department of Applied Physics, Sichuan University, Chengdu 610065, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:1999-09-20 Online:2000-03-15 Published:2005-06-12
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 29673028), and by the Youth Science Research Foundation of Sichuan University (Grant No. 1998-37).

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摘要： A five-parameter nonlinear model is introduced to the description of the stretching vibrational modes of benzene molecule in the electronic ground state, and is applied for the first time to the calculations of energy levels of C-H and C-D stretches of C6H6 and C6D6 in vapor phase. The results obtained agree well with the experimental vibrational energy levels and with the results obtained from other model calculations. Moreover, our model calculations predict accurately some new overtone and combination bands that have not been studied experimentally.

Abstract: A five-parameter nonlinear model is introduced to the description of the stretching vibrational modes of benzene molecule in the electronic ground state, and is applied for the first time to the calculations of energy levels of C-H and C-D stretches of C6H6 and C6D6 in vapor phase. The results obtained agree well with the experimental vibrational energy levels and with the results obtained from other model calculations. Moreover, our model calculations predict accurately some new overtone and combination bands that have not been studied experimentally.

中图分类号:  (General molecular conformation and symmetry; stereochemistry)

  • 33.15.Bh
33.15.Fm (Bond strengths, dissociation energies) 33.15.Mt (Rotation, vibration, and vibration-rotation constants) 61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling)