Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (23): 2126-2130. Previous Articles     Next Articles

BF分子X1Σ+,A1Π和B1Σ+电子态的势能函数

谢安东1,2, 朱正和2   

  1. 1. 井冈山学院物理系, 吉安, 343009;
    2. 四川大学原子与分子物理研究所, 成都, 610065
  • 投稿日期:2005-05-12 修回日期:2005-07-07 发布日期:2014-02-14
  • 通讯作者: 谢安东,E-mail:xieandongzhou@163.com E-mail:xieandongzhou@163.com
  • 基金资助:

    国家自然科学基金(No.10376022);井冈山学院资助项目

Potential Energy Functions for the Electronic States X1Σ+, A1Π and B1Σ+ of Molecule BF

XIE An-Dong1,2, ZHU Zheng-He2   

  1. 1. Department of Physics, College of Jinggangshan, Ji'an 343009;
    2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065
  • Received:2005-05-12 Revised:2005-07-07 Published:2014-02-14

The energies, equilibrium geometries and harmonic frequencies of the ground state X1Σ+, the first degenerate state A1Π and the second state B1Σ+ of molecule BF have been calculated using the method Group Sum of Operators of SAC/SAC-CI with the basis sets D95++, 6-311++g, 6-311++g** and D95(d). Comparing the four basis sets abovementioned, the conclusion was gained that the basis set 6-311++g** was the most suitable for the energy calculation of molecule BF. The whole potential curves for these three electronic states were further scanned adopting SAC/6-311++g** method for the ground state and SAC-CI/6-311++g** method for the excited states, then a least square was fitted to Murrell-Sorbie function, and last the spectroscopy constants were calculated, which are in better agreement with the experimental data. It was believed that Murrell-Sorbie function form and SAC/SAC-CI method were suitable for not only the ground state, but also the low-lying excited states.

Key words: molecular structure and potential function, excited state, Murrell-Sorbie function