CO_2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 CO_2

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 .

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.