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化学学报
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化学学报 ›› 2010, Vol. 68 ›› Issue (06): 461-465.    下一篇

研究论文

KH (KD)分子基态(X1Σ＋)的结构与势能函数研究

赵俊*,1，徐大海1，程新路2，杨向东2，朱正和2   

  1. (1长江大学物理科学与技术学院 荆州 434023)
    (2四川大学原子与分子物理研究所 成都 610065)
  • 投稿日期:2009-08-07 修回日期:2009-10-27 发布日期:2010-03-28
  • 通讯作者: 赵俊 E-mail:zhaojun@yangtzeu.edu.cn
  • 基金资助:

    国家自然科学基金(No. 10676025;10574096)资助项目.

Structure and Potential Energy Function of the Ground State of KH (KD) Molecule

Zhao Jun*,1 Xu Dahai1 Cheng Xinlu2 Yang Xiangdong2 Zhu Zhenghe2   

  1. (1 School of Physical Science and Technology, Yangtze University, Jingzhou 434023)
    (2 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065)
  • Received:2009-08-07 Revised:2009-10-27 Published:2010-03-28

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利用群论及原子分子反应静力学的有关原理, 推导了KH (KD)分子基态X1Σ＋的电子态和合理的离解极限. 采用Gaussian 03程序包中的多种方法和基组, 对KH (KD)分子基态X1Σ＋的平衡结构和谐振频率进行了优化计算. 通过比较计算结果, 发现B3LYP为最优方法, 6-311g (3df, 3pd)为最佳基组. 运用优选出的方法和基组对KH (KD)分子基态进行了单点势能扫描, 然后分别采用Murrell-Sorbie函数及修正的Murrell-Sorbie＋c6函数进行了非线性最小二乘拟合, 得到了KH (KD)分子基态的势能函数和相应的光谱常数. 计算结果表明, 利用修正的Murrell-Sorbie＋c6函数计算所得的光谱常数与实验数据吻合得更好.

关键词: KH (KD)分子基态, 分子结构, 势能函数, 光谱常数

The equilibrium geometries of the ground electronic states X1Σ＋ and the dissociation limit of KH (KD) molecule have been correctly determined based on group theory and atomic and molecular reaction statics. The energy, equilibrium geometry and harmonic frequency of the ground electronic state of KH (KD) have been calculated using several methods in conjunction with different basis sets. Comparing the computational results, the conclusion was obtained that B3LYP/6-311g (3df, 3pd) is the most suitable for the energy calculation of KH (KD) molecule. The whole potential curves for the ground electronic state were further scanned using the above method, the potential energy functions and relevant spectroscopic constants of this state were then obtained by least square fitting to the Murrell-Sorbie function and the modified Murrell-Sorbie＋c6 function, respectively. The present results showed that the calculated results based on the modified Murrell-Sorbie＋c6 function were in good agreement with the experimental values.

Key words: KH (KD) molecules ground state, molecular structure, potential function, spectral constant