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中国物理学会期刊

CO+分子离子X2Σ+, A2Π和B2Σ+态的不透明度

CSTR: 32037.14.aps.74.20250380

Opacities of X2Σ+, A2Π, and B2Σ+ states of CO+ molecule ion

CSTR: 32037.14.aps.74.20250380
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  • 一氧化碳分子离子(CO+)在大气及天体物理环境中起着关键作用, 其不透明度的理论研究对辐射输运建模具有重要意义. 本文基于实验观测数据, 采用Modified-Morse (MMorse)势函数改进并构建了CO+分子离子X2Σ+, A2Π和B2Σ+电子态的势能曲线, 进一步提取了振动能级和光谱常数. 同时, 利用考虑Davidson修正的多参考组态相互作用(MRCI+Q)方法计算了势能曲线和电偶极跃迁矩. 改进获得的MMorse势与计算得到的势能曲线非常吻合, 且光谱常数和振动能级与其他理论和实验数据符合较好. 结合MMorse势函数和从头计算获得的电偶极跃迁矩, 计算了CO+分子离子在100 atm (1 atm=1.01×105 Pa)压强下, 298—15000 K温度范围内的不透明度, 并探究了不同温度对高温谱的影响. 研究结果表明, 高温环境(T > 5000 K)会导致不同能带系统的谱线展宽与边界模糊, 这种混合效应在T > 10000 K时尤为突出, 揭示了高温下分子离子光谱退化的微观机制. 本研究可以为天体物理领域提供一些理论依据和数据支持. 本文数据集可在https://doi.org/10.57760/sciencedb.j00213.00136中访问获取.

     

    Carbon monoxide cation (CO+) plays a dominant role in some astrophysical atmosphere environments, and theoretical research on its opacity is crucial for modeling radiative transport. In this work, based on experimentally observed vibrational energy levels of the X2Σ+, A2Π, and B2Σ+ electronic states of CO+, the potential energy curves are improved and constructed using a modified Morse (MMorse) potential function, then the vibrational energy levels and spectroscopic constants are extracted. In the meantime, the internally contracted multireference configuration interaction (MRCI) method with Davison size-extensivity correction (+Q) is used to calculate the potential energy curves and transition dipole moments. The refined MMorse potential shows excellent agreement with the computed potential energy curves, while the spectroscopic constants and vibrational levels indicate strong consistency with existing theoretical and experimental data. The opacities of the CO+ molecule is computed at different temperatures under the pressure of 100 atm. The result shows that as temperature rises, the opacities of transitions in the long-wavelength range increases because of the larger population on excited electronic states at higher temperatures. All the data presented in this paper are openly available at https://doi.org/10.57760/sciencedb.j00213.00136.

     

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