CN^+分子势能函数和光谱常数的多参考组态相互作用方法研究

MRCI study on the analytical potential energy function and spectroscopic parameters of CN^+ molecule

采用多参考组态相互作用方法和aug-cc-p V5Z基函数组计算了CN+分子11∑+,21∑+,13∑+和13Π电子态的势能曲线。利用MS势能函数拟合得到了相应的解析势能表达式。在此基础上求解CN+分子的核运动薛定谔方程,获得了全部振动和转动能级,并用Dunham系数展开式拟合出了光谱常数,与目前仅有的11∑+,21∑+态的文献报道结果进行了比较。结果可对航天尾气及工业过程光谱方法监控提供参考。

The potential energy curves（ PECs） of 11∑＋,21∑＋,13∑＋and 13Π states of CN＋molecule have been calculated with multi-reference configuration interaction method and aug-cc-p V5 Z basis sets. Based on the PECs,the analytical potential energy functions are deduced with MS function. All the vibrational and rotational levels of CN＋molecule are obtained by solving the Schrdinger equation of the molecular nuclear motion. Then the spectroscopic parameters are determined by fitting Dunham coefficients with the levels,and compared with the reported data available at present for 11∑＋,21∑＋states. The results can provide theoretical guide for monitoring the exhaust gas of space flight or the industrial process.