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摘要: 采用多参考双激发组态相互作用（MRDCI）方法和精确的CN基态和激发态的势能曲线和平衡结构，进而将势能曲线引入到核薛定谔方程得到振动能级和两个态的电子谱项、振动常数以及转动常数.通过比较，所得结果与实验值符合得很好，其中，转动常数可以准确到3位有效数字.Abstract: Ab initio MRD-CI calculations were carried out for the low lying states of CN. The potential curves for the X2Σ+ ground state and A2Π+ excited state were determined. The bond lengths of the two states were found to be in good agreement with the experimental results. The spectroscopic constants of the two states were obtained by solving the Schodinger equation with the obtained potential energy. And the rotational constants′ first three digits are found significant after comparing with the experimental values.
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