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中国物理学会期刊

用代数-能量自洽法研究双原子分子解析势能函数

CSTR: 32037.14.aps.63.043102

Studies on the analytical curves of diatomic molecules using algebraic and energy-consistent method

CSTR: 32037.14.aps.63.043102
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  • 基于计算双原子分子完全振动能谱及离解能的代数方法(algebraic method,AM)和研究双原子分子解析势能函数的能量自洽法(energy consistent method,ECM),建立了计算双核分子体系精确解析势能函数的代数-能量自洽法(AM-ECM). 应用AM-ECM方法研究了7Li2-23∑g+,KH-X1∑+,NaLi-X1∑+和NaLi-A1∑+ 电子态的解析势能表达形式,并与其他方法的研究结果进行了比较,获得了能正确描述这些电子态在渐近区和离解区的精确解析表达结果.

     

    The analytical potential energy curves of stable diatomic electronic states are investigated based on the algebraic method (AM) and energy consistent method (ECM). The AM-ECM method is applied to 4 electronic states of 7Li2-23∑g+, KH-X1∑+, NaLi-X1∑+ and NaLi-A1∑+. The results show that the AM-ECM potentials are superior to some other analytical potentials, and can generate accurate analytical potential expressions of these electronic states in the molecular asymptotic and dissociation region.

     

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