首页> 中文期刊> 《物理化学学报》 >ArH+势能曲线的从头计算

ArH+势能曲线的从头计算

         

摘要

The molecular parameters of ArH+ have been calculated with different quantum chemistry methods and basis sets.Based on the data from QCISD/Aug cc pVTZ ab initio calculation for different configurations of ArH+ and the experimental data,an accurate potential curve for ArH+ has been constructed.The molecular properties,such as dissociation energy,equilibrium bond length,and vibrational energy levels,can be accurately reproduced.

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