摘要:采用QCISD(T)/Aug-CC-pVTZ方法计算优化了ArH+离子基态X1Σ+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式,由此计算的振转常数与实验光谱数据符合得很好.
关键词:势能函数
单位:曲阜师范大学物理工程学院 曲阜273165
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