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Potential Energy Function for State X1∑+ of LaH
Ran Ming1, Gao Tao1, Zhu Zhenghe1, Jiang Gang1, Jiang Guoqiang2, Luo Deli2, Wu Sheng2
1.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065;2.Sichuan Institute of Material and Technology, Mianyang 621907
Abstract:
The present work has derived the potential energy function for the ground state X1∑+of LaH in Murrell-Sorbie function form. In the first place, the electronic state and it′ s rea sonable dissodation limits are correctly determined based on Atomic and Molecular Reaction Statics (AMRS), and then, using the relativistic compact effective potential (RCEP) for La, the equilibrium geometry and dissociation energy for LaH have been calculated by the QCISD method. The calculated results for Re'De' Be' αe' ωe and ωexe are 2.125A, 2.623eV,3.7333cm-1, 0.0723 cm-1, 1461.73cm-1 and 21.383cm-1 respectively, which are in good agreement with experimental or calculated values in references.
Key words:  LaH, Relativistic Compact Effective Potential (RCEP), Potential Energy Function
FundProject:
LaH分子的X1∑+态的势能函数
冉鸣1, 高涛1, 朱正和1, 蒋刚1, 蒋国强2, 罗德礼2, 武胜2
1.四川大学原子分子物理研究所成都 610065;2.四川材料与工艺研究所绵阳 621907
摘要:
应用原子分子反应静力学原理导出LaH分子的电子状态和可能的离解极限,考虑相对论紧致有效势RCEP(RelativisticCompactEffectivePotential)近似下,用QCISD方法计算了LaH分子基态X1∑+的平衡几何Re和离解能De为2.125A和2.623eV,并在计算出来的一系列单点势能基础上,用正规方程组拟合Murrell-Sorbie(M-S)势能函数,得到相应态的解析势能函数,由此计算对应的光谱参数,其Be、ae、ωe和ωexe的理论值,分别为:3.7333、0.0723、1
关键词:  LaH  相对论紧致有效势(RCEP)  势能函数
DOI:10.1088/1674-0068/13/2/156-160
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