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中国物理学会期刊

\textN_2^+ 分子离子 \textX^2\Sigma_\textg^+ , \textA^\text2\Pi_\textu \textB^2\Sigma_\textu^+ 态的不透明度

CSTR: 32037.14.aps.71.20220734

Molecular opacities of \textX^2\Sigma_\textg^+ , A2Πu and \textB^2\Sigma_\textu^+ states of nitrogen cation

CSTR: 32037.14.aps.71.20220734
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  • 本文采用考虑了Davidson修正的内收缩多参考组态相互作用(icMRCI)方法, 计算了 \textN_2^+ 体系的 \textX^2\Sigma_\textg^+ , \rmA^2\Pi _\rmu \textB^2\Sigma_\textu^+ 电子态的势能曲线、光谱常数和偶极跃迁矩阵元. 根据计算的分子结构数据, 给出了配分函数, 并模拟了压强在100 atm (1 atm=1×105 Pa)的条件下, 温度分别为295, 500, 1000, 2000, 2500, 5000和10000 K的不透明度. 结果表明, 由于激发态的布居数随着温度的升高逐渐增多, 不透明度分布的波长范围逐渐增大, 并且不同谱带的分界线也逐渐变得模糊. 本工作中计算的 \textN_2^+ 分子离子不透明度, 还在相同压强和温度条件下与其中性分子不透明度进行了对比,发现无论是波长分布范围还是峰值结构都存在显著差异. 本工作系统分析了温度效应对氮气分子离子不透明度的影响, 可以为天体物理领域提供理论和数据支持.

     

    The potential curves, spectroscopic constants and dipole moments for \textX^2\Sigma_\textg^+ , A2Πu and \textB^2\Sigma_\textu^+ state of \textN_2^+ are calculated by the internal contraction multi reference configuration interaction (icMRCI) method, with Davidson correction taken into consideration. According to the results of molecular structures, we present the partition function in a temperature range of 100–40000 K and the opacities at different temperatures (295, 500, 1000, 2000, 2500, 5000 and 10000 K) under a fixed pressure of 100 atm. It is found that the populations of excited states increase with temperature increasing, as a result, the wavelength range of opacity also increases and band boundaries for different transitions gradually become obscure. In comparison with the cases of N2 with the same pressure and temperature, significant discrepancies are found in the wavelength ranges and structures of opacity of \textN_2^+ for the present work. The influence of temperature on the opacity of \textN_2^+ is studied systematically in the present work, which is expected to provide theoretical and data support for astrophysics.

     

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