CO_2振动激发态的能级指认及统计分布  

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

作　　者：周燕子[1] 谢代前[1] 卢语晖[1] 

机构地区：[1]四川大学化学系,成都610064

出　　处：《化学学报》2002年第8期1405-1410,共6页Acta Chimica Sinica

基　　金：国家自然科学基金 (Nos.2 9892 162 ;2 0 173 0 3 6);教育部博士点基金资助课题

摘　　要：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 2 0 0 0 0cm- 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 2 0 0 0 0cm- 1The highly excited vibrational energy levels of CO2 up to 20000 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 CO2 are largely regular in the energy range up to 20000 cm(-1).

关 键 词：CO2 振动激发态 能级 二氧化碳 振动光谱 统计分布 量子力学 

分 类 号：O657.3[理学—分析化学]