物理化学学报 >> 2003, Vol. 19 >> Issue (09): 858-863.doi: 10.3866/PKU.WHXB20030916

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NX(a 1Δ, X=F、Cl、Br)分子结构与ωe～Re关联模型

刘幼成;蒋刚;朱正和   

  1. 四川大学原子与分子物理研究所,成都　610065
  • 收稿日期:2003-02-10 修回日期:2003-06-06 发布日期:2003-09-15
  • 通讯作者: 蒋刚 E-mail:gjiang@pridns.scu.edu.cn

Molecular Structure for NX(a 1Δ, X=F, Cl, Br) and ωe～Re Relation

Liu You-Cheng;Jiang Gang;Zhu Zheng-He   

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu　610065
  • Received:2003-02-10 Revised:2003-06-06 Published:2003-09-15
  • Contact: Jiang Gang E-mail:gjiang@pridns.scu.edu.cn

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摘要： 基于不少双原子分子的稳定激发态系列中存在已知ωe而未给出Re的现象,本文提出了ωe～Reα=C的理论模型,对近60个双原子分子的光谱数据进行了论证,并与量子力学计算结果进行了比较.结果表明,该模型具有通用性与可靠性.结合NX(a 1Δ)替代O2(a 1Δg)的新激光系统可能性研究需要,应用CIS、B3LYP与MCSCF方法,在6-311＋g(3df)基水平计算了NX(X=F、Cl、Br)第一激发态（a 1Δ）的结构,导出了解析势能函数.

关键词: NX(X=F、Cl、Br)分子(a 1Δ), 势能函数, ωe～Re关联模型

Abstract: For stable excited states of some diatomic molecules, ωe has been known but not Re. The present paper provides an empirical formula relating ωe and Re, ωe=C, which is different from that give in Ref.[9] where α has been considered as a constant 2. Spectrum data of nearly 60 molecules have been simulated using this ωe～Re relation, the results show that the model is universal and reliable in use. At the same time, the first-excited states a 1Δfor NX(X=F, Cl, Br) molecules using the CIS/6-311＋g(3df)、MCSCF/6-311＋g(3df) and B3LYP/6-311＋g(3df) have been calculated. The analytical potential energy function has been also derived using ab initio calculation and spectrum parameters of experiment.

Key words: NX(X=F, Cl, Br) molecules, Potential energy function, ωe～Re relation