物理化学学报 >> 2006, Vol. 22 >> Issue (12): 1532-1536.doi: 10.1016/S1872-1508(06)60078-8

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CS2+离子 C2Σg+←B2Σu+跃迁的Franck-Condon因子计算以及与光解离谱的比较

马玉超;张立敏;庄秀娟;王金婷;杨茂萍;俞书勤   

  1. (中国科学技术大学化学物理系, 合肥 230026)
  • 收稿日期:2006-06-12 修回日期:2006-08-20 发布日期:2006-12-06
  • 通讯作者: 张立敏 E-mail:lmzha@ustc.edu.cn

Calculation of the Franck-Condon Factors for the C2Σg+←B2Σu+ Transitions of CS2+ Ions and Comparison with Related Photodissociation Spectra

MA Yu-Chao;ZHANG Li-Min;ZHUANG Xiu-Juan;WANG Jin-Ting;YANG Mao-Ping;YU Shu-Qin   

  1. (Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, P. R. China)
  • Received:2006-06-12 Revised:2006-08-20 Published:2006-12-06
  • Contact: ZHANG Li-Min E-mail:lmzha@ustc.edu.cn

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摘要： 将线性三原子分子离子CS2+的对称伸缩振动简化为SC和S之间的简谐振动, 用谐振子的势能曲线和波函数对CS2+分子离子 C2Σg+和 B2Σu+电子态(对称伸缩)振动能级间跃迁的Franck-Condon因子进行了计算, 得到的结果与 C2Σg+←B2Σu+跃迁的光解离谱实验强度进行了比较, 对前人给出的分子数据(转动常数、分子平衡核间距)进行了验证和分析, 讨论了经由 C2Σg+←B2Σu+电子态振动能级间跃迁的光解离机理.

关键词: CS2+离子, Franck-Condon因子, 光解离谱

Abstract: On the basis of the approximation of harmonic oscillation between SC and S for the symmetric stretching vibration of the CS2+ ions, the Franck-Condon factors for the C2Σg+←B2Σu+ transitions of CS2+ ions have been calculated using the potential curves and wavefunctions of the harmonic oscillator. The calculation results have been used for comparison with the photodissociation spectra via the C2Σg+←B2Σu+ transition, and to estimate the validity of the rotation constants and the bond length of C2Σg+ state given in the previous studies. The photodissociation mechanism via the C2Σg+←B2Σu+transitions of CS2+ ions has also been discussed.

Key words: CS2+ ions, Franck-Condon factors, Photodissociation spectra