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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (8): 1405-1410. 上一篇    下一篇

研究论文

CO_2振动激发态的能级指认及统计分布

周燕子;谢代前;卢语晖   

  1. 四川大学化学系,成都(610064)
  • 发布日期:2002-08-15

Assignment and Statistical Distribution of the Highly Excited Vibrational Energy Levels of CO_2

Zhou Yanzi;Xie Daiqian;Lu Yuhui   

  1. Department of Chemistry, Sichuan University,Chengdu(610064)
  • Published:2002-08-15

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利用量子力学方法研究了二氧化碳振动高激发态的能级及其统计分布。在 Radau坐标下采用算法稳定，精度高且所需计算机内存较少的Lanczos算法以及势能 优化的离散变量表象方法，获得了20000 cm~(-1)以下的所有振动束缚态能级，并 对这些振动能级进行了指认。此外，还进一步分析了振动高激发态的Fermi共振与 非谐性振动。统计分布表明，二氧化碳的振动光谱在20000 cm~(-1)以下呈规则分 布。

关键词: 二氧化碳, 振动光谱, 统计分布, 激发态

The highly excited vibrational energy levels of CO_2 up to 2000 cm~ (-1) have been studied in the Radau coordinates using the Lanczos algorithm and potential optimized discrete variable representation. The 500 levels below 20000 cm~(-1) are assigned with approximate normal mode quantum numbers. The Fermi resonance and anharmonicity of the high-lying vibrational levels have also been analyzed. Besides, the statistical distribution of the calculated energy levels shows that the vibrational spectra of CO_2 are largely regular in the energy range up to 20000 cm~(-1).

Key words: CARBON DIOXIDE, vibrational spectra, STATISTICAL DISTRIBUTION, EXCITED STATE

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