物理化学学报 >> 2003, Vol. 19 >> Issue (04): 293-296.doi: 10.3866/PKU.WHXB20030402

研究论文 上一篇    下一篇

部分卤素双原子分子激发态的势函数

刘国跃;孙卫国;冯灏   

  1. 四川大学,原子与分子物理研究所, 化学工程学院,物理科学与技术学院, 成都 610065;绵阳师范学院物理系,绵阳 621000
  • 收稿日期:2002-07-03 修回日期:2002-08-26 发布日期:2003-04-15
  • 通讯作者: 孙卫国 E-mail:wgsun@mail.sc.cninfo.net

Potential Energy Function of the Excited States of Some Halogen Diatomic Molecules

Liu Guo-Yue;Sun Wei-Guo;Feng Hao   

  1. Institute of Physics, College of Chemical Engineering, College of Physics, Sichuan University, Chengdu 610065; Department of Physics, Mianyang Teacher’s College, Mianyang, 621000
  • Received:2002-07-03 Revised:2002-08-26 Published:2003-04-15
  • Contact: Sun Wei-Guo E-mail:wgsun@mail.sc.cninfo.net

摘要: 用作者建立的研究双原子分子精确振动势能函数的能量自洽法(energy consistent method, ECM), 对四个双原子分子电子态——溴分子的两个激发态β1g(3P2)态和A’(2μ3Π)态, 碘分子的激发态1μ(1D)和氯分子的激发态A’(2μ3Π)态的势能函数进行了研究. 结果表明ECM势可很好地与Rydberg-Klein-Rees(RKR)数据相符合, 得到了比常用的Morse势和 Huxley-Murrell-Sorbie (HMS)势更加令人满意的结果. 表明ECM势的确能更好地描述双原子分子电子态振动离解全过程的物理行为, ECM是一种简便易行的研究振动势能函数的成功方法.

关键词: 能量自洽法, 势能函数, 卤素双原子分子, 激发态

Abstract: Potential energy curves for the excited states of some halogen diatomic molecules have been studied using the energy-consistent method (ECM) .The results of these states,β1g(3P2) and A′(2μ3Π) of Br2,1μ(1D) of I2 and A′(2μ3Π) of Cl2,show that the ECM potential is superior to give correct full range potential to other potentials such as Morse and Huxley-Murrell-Sorbie (HMS) potential, especially for the electronic excited states of the halogen diatomic molecules. It is seen that ECM method is not only successfully applicable for the electronic states of lighter molecules but also for those of heavier molecules.

Key words: Energy consistent method, Potential energy function, Halogen diatomic molecules, Excited states