中国物理B ›› 2001, Vol. 10 ›› Issue (4): 286-289.doi: 10.1088/1009-1963/10/4/304

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CALCULATIONS OF STRETCHING VIBRATIONAL ENERGY LEVELS OF THE CH3I MOLECULE BY A NONLINEAR MODEL

朱俊1, 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:2000-05-23 修回日期:2000-07-12 出版日期:2001-04-15 发布日期:2005-07-11
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 19974027).

CALCULATIONS OF STRETCHING VIBRATIONAL ENERGY LEVELS OF THE CH3I MOLECULE BY A NONLINEAR MODEL

Zhu Jun (朱俊)a, 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:2000-05-23 Revised:2000-07-12 Online:2001-04-15 Published:2005-07-11
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 19974027).

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摘要： A nonlinear model, i.e. the quantized discrete self-trapping equation, is applied to calculate the highly excited CH stretching vibrational energy levels of the CH3I molecule in the liquid phase at the electronic ground state up to n=8. The obtained results agree well with the experimental data and with those obtained from local mode model calculations. We note that the dominant feature of the methyl CH stretching vibrational energy levels of the CH3I molecule is a pattern of local mode pairs. When n≥7, all the vibrational energy of the CH3 group can nearly be localized on a single CH bond.

Abstract: A nonlinear model, i.e. the quantized discrete self-trapping equation, is applied to calculate the highly excited CH stretching vibrational energy levels of the CH3I molecule in the liquid phase at the electronic ground state up to n=8. The obtained results agree well with the experimental data and with those obtained from local mode model calculations. We note that the dominant feature of the methyl CH stretching vibrational energy levels of the CH3I molecule is a pattern of local mode pairs. When n≥7, all the vibrational energy of the CH3 group can nearly be localized on a single CH bond.

Key words: CH3I, stretching vibration, nonlinear model

中图分类号:  (Rotation, vibration, and vibration-rotation constants)

  • 33.15.Mt
31.10.+z (Theory of electronic structure, electronic transitions, and chemical binding) 33.15.Fm (Bond strengths, dissociation energies)