华东师范大学学报(自然科学版) ›› 2007, Vol. 2007 ›› Issue (3): 114-118.

• 物理学 电子学 • 上一篇    下一篇

MRD-CI方法对CN的从头计算

杨 铭， 郭迎春， 杨晓华， 陈扬骎
  

  1. 华东师范大学 物理系，光谱学与波谱学教育部重点实验室，上海 200062
  • 收稿日期:2006-03-05 修回日期:2006-08-07 出版日期:2007-05-25 发布日期:2007-05-25
  • 通讯作者: 郭迎春

Ab Initio Calculation of CN Free Radical Using MRD-CI (Chinese)

YANG Ming, GUO Ying-chun, YANG Xiao-hua, CHEN Yang-qin
  

  1. Key Laboratory for Optical and Magnetic Resonance Spectroscopy, Ministryof Education, Depaortment of Physics, East China Normal University, Shanghai 200062, China
  • Received:2006-03-05 Revised:2006-08-07 Online:2007-05-25 Published:2007-05-25
  • Contact: GUO Ying-chun

摘要： 采用多参考双激发组态相互作用（MRDCI）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.

关键词: MRD-CI, CN势能曲线, 光谱常数, MRD-CI, CN势能曲线, 光谱常数

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.

Key words: CN potential curves, spectroscopic constants , MRD-CI method, CN potential curves, spectroscopic constants

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