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中国物理学会期刊

ArH+基态的势能函数与光谱常数

CSTR: 32037.14.aps.58.1544

Spectroscopic parameters and potential energy function of the ground state of ArH

CSTR: 32037.14.aps.58.1544
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  • 采用(QCISD(T)/Aug-CC-pVTZ方法计算优化了ArH+离子基态X1∑+的离子结构和离解能.并用最小二乘法拟合Murrell-Sorbie函数得出相应的势能函数表达方式,由此计算的振转常数与实验光谱数据符合得很好.

     

    The structure and dissociation energy of the ground state of ArH+ are calculated using QCISD(T)/ Aug-CC-pVTZ method. Based on the theory of atomic and molecular statics,the reasonable dissociation limit for the ground state (1Σ+) of ArH+ is derived. The potential energy curve and relevant optical constants of this state are obtained by least square fitting to the Murrell-Sorbie function. All calculation results are in good agreement with the experimental data.

     

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