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用能量自洽法研究双原子分子离子XY^+的五阶解析势能函数 被引量：1

Five-order Analytical Potential Energies of Diatomic Molecular Ion XY^+ in Energy Consistent Method for Ion
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摘要 将用于研究双原子分子离子XY+解析势能函数的能量自洽法(energy consistent method for ion XY+,ECMI)从三阶推广到五阶,并将双原子分子离子XY+的三阶解析势能函数ECMI(3)推广为五阶的解析势能函数ECMI(5),研究CO+的B2Σ+态和SO+的b4Σ-态的解析势能函数.结果表明,CO+的B2Σ+态和SO+的b4Σ-态的新解析势能函数ECMI(5)势与基于实验的RKR数据符合得很好,优于常用的中性双原子分子势能函数Morse势、HMS势和双原子分子离子XY+的ECMI(3)势在这两个离子状态下的表现.不仅如此,ECMI势给出了对原子分子碰撞等诸多研究非常重要的正确理解极限和全程势能数据. With energy consistent method for ion XY＋ （ECMI）, three-order analytical potential energy function ECMI （3） for diatomic molecular ion XY＋ is expanded to five-order ECMI（5） potential. ECMI（5） potential is used to study potential energy curves （PEC） of diatomic molecular ion XY＋ ： B2∑＋ state of CO＋ and b4∑- state of SO＋. It overcomes shortcoming of Morse potential or Huxley-Murrell-Sorbie （HMS） potential. They are neutral diatomic molecular potential energy functions and can not be always correct for potential energy functions of diatomic molecular ion XY＋ . ECMI （5） potential shows excellently agreement with Rydberg-Klein-Rees （RKR） data. Higher-order ECMI potential generates reliable potential energy data in total area, including important asymptotic and dissociation regions where relative experimental data may be absence or quantum theoretical results may not be reliable.
作者 刘国跃 韩彩霞
机构地区 绵阳师范学院物理与电子工程学院
出处 《计算物理》 EI CSCD 北大核心 2011年第5期761-766,共6页 Chinese Journal of Computational Physics
基金 四川省教育厅重点科研项目(10ZA062) 绵阳师范学院重点科研项目(Mnu2009009)资助项目
关键词 解析势能函数 双原子分子离子XY+的能量自洽法(ECMI) 五阶ECMI势 CO+的B2Σ+态 SO+的b4Σ-态 analytical potential energy function energy consistent method for ion XY＋ five-order ECMI potential ECMI（5 ） B^2∑＋ state of CO＋ b^4∑- state of SO＋
分类号 O561.1 [理学—原子与分子物理]
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参考文献23

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二级参考文献36

  • 1LIU Guoyue1,3, SUN Weiguo1,2 & FENG Hao1 1. Institute of Physics, Sichuan University, Chengdu 610065, China,2. College of Chemical Engineering, Sichuan University, Chengdu 610065, China,3. Mianyang Teacher抯 College, Mianyang 621000, China Correspondence should be addressed to Sun Weiguo (e-mail: weiguosun@x263.net or guoyueliu@ sohu.com).Studies on the analytical potential energy function of diatomic molecular ion XY^+ using variational method[J].Science China(Physics,Mechanics & Astronomy),2004,47(2):154-164. 被引量：15
  • 2刘国跃,孙卫国,冯灏.用能量自洽法研究双原子分子离子XY^+的势能函数[J].原子与分子物理学报,2004,21(B04):25-26. 被引量：1
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计算物理
2011年 第5期

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