当前位置: X-MOL 学术J. Quant. Spectrosc. Radiat. Transf. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Line lists for the X2Σ+-X2Σ+, A2Π-A2Π and A2Π-X2Σ+ transitions of CP
Journal of Quantitative Spectroscopy and Radiative Transfer ( IF 2.3 ) Pub Date : 2020-09-25 , DOI: 10.1016/j.jqsrt.2020.107352
Zhi Qin , Tianrui Bai , Linhua Liu

Rovibrational energy levels of CP are investigated for its X2Σ+ and A2Π electronic states. Rovibronic frequencies observed experimentally for the A2Π-X2Σ+ transition are used to produce empirical energy levels with the MARVEL method (denoted as MARVEL energy levels). The MARVEL energy levels for the X2Σ+ and A2Π states are then employed to fit the empirical potential energy curves (PECs), spin orbit coupling curves (SOCCs) and electronic angular momentum curves (EAMCs) by using the DUO program, also constrained by the corresponding ab initio curves. Meanwhile, empirical Born-Oppenheimer breakdown curves, spin-rotation curves (SRCs), Λ-doubling curves are also added to well reproduce the MARVEL energy levels. These curves referred to as analytical spectroscopic models are as an input to DUO to obtain the fitted energy levels for the X2Σ+ and A2Π states and the line lists for the X2Σ+-X2Σ+, A2Π-A2Π and A2Π-X2Σ+ transitions. Partition functions for temperatures up to 5000 K are computed by using the fitted energy levels and fitted by polynomial expansions. The calculated MARVEL energies can be used for spectroscopic investigations of the interstellar CP radical in various astrophysical sources, especially in circumstellar envelopes and warm clouds. The rovibrational energy levels and line lists derived from the analytical spectroscopic models can be used for predicting spectroscopy at temperatures up to 5000 K for potential applications in related plasmas.



中文翻译:

对于X线列表2 Σ + -X 2 Σ +,A 2 Π-A 2 Π和A 2 Π-X 2 Σ + CP的过渡

CP的振转能级研究其X 2 Σ +和A 2 Π电子态。Rovibronic频率为A实验观察到的2 Π-X 2 Σ +过渡被用于产生与所述MARVEL方法(表示为MARVEL能级)经验的能量水平。用于X的MARVEL能级2 Σ +和A 2 Π状态然后采用以适合经验的势能曲线(PEC的),自旋轨道通过使用DUO程序耦合曲线(SOCCs)和电子角动量曲线(EAMCs),也受到相应的从头算起的限制曲线。同时,还添加了经验的Born-Oppenheimer击穿曲线,自旋旋转曲线(SRC),Λ加倍曲线,以很好地再现MARVEL的能级。这些曲线被称为分析光谱模型是作为输入提供给DUO以获得用于X拟合能级2 Σ +和A 2 Π状态和用于X线列表2 Σ + -X 2 Σ +,A 2 Π -A 2 Π和A 2 Π-X 2 Σ +过渡。通过使用拟合的能级并通过多项式展开来计算高达5000 K的温度的分区函数。计算得出的MARVEL能量可用于光谱研究各种天体物理学来源中的星际CP自由基,特别是在星际包络和暖云中。从分析光谱模型导出的旋转振动能级和线列表可用于预测高达5000 K的温度下的光谱,以用于相关等离子体中。

更新日期:2020-10-02
down
wechat
bug