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CO₂势能面和振动激发态的理论研究

Theoretical Study for Potential Energy Surface and Vibrational Excited States of CO₂

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【Author】 LU Yu\|Hui\+\{\%a\%\}, XIAN Hui\+\{\%a,b\%\}, XIE Dai\|Qian\+\{\%a\%\}\+*, YAN Guo\|Sen\+\{\%a\%\} (Department of Chemistry, Sichuan University\+a, Chengdu 610064, China; Department of Chemistry, Xiamen University\+b, Xiamen 361005, China)

【机构】四川大学化学系!成都,610064,四川大学化学系!成都,610064；厦门大学化学系,厦门,361005,四川大学化学系!成都,610064,四川大学化学系!成都,610064；

【摘要】采用振动自洽场 -组态相互作用 (SCF-CI)方法通过实验振动光谱优化了 CO2 分子的势能函数 ,由该势能函数计算得到的纯振动光谱数据与实验值相比 ,所有能级的误差均在 4 cm- 1 以内 ,均方根偏差为 1 .50 cm- 1 ,所预测的 Π态振转光谱也与实验值很接近 .更多还原

【Abstract】 The potential energy surface for the electronic ground state of the CO\-2 molecule was optimized by using the self\|consistent field\|configuration interaction method and involving the 49 observed vibrational energy levels below 20 000 cm\+\{-1\}. The root\|mean\|square error of this fitting is 1.50 cm\+\{-1\}. The rovibrational energy levels for the \$Σ\$ and \$Π\$ vibrational states are calculated to test the refined potential.更多还原