Energy levels (in Ry) of the target states of Ne3 + and comparison with available NIST data [37]

Table 1. Energy levels (in Ry) of the target states of Ne3 + and comparison with available NIST data [37]. The values with superscript '*' are deduced from the experimental results of the x-ray emission spectrum [38]. Abstract A close-coupling calculation is performed for the photoionization cross section of the high-lying core-excited state 1s2s22p5 1Po of Ne2 + in the energy region of the double K-vacancy resonance 1s02s22p6 1S. The calculation is carried out by using the R-matrix method in the LS-coupling scheme, which includes 27 target states and extensive configuration interaction. The KK-KL x-ray energy, rate and autoionization width of the double K-vacancy state, together with KK-KLL Auger energies and branching ratios of the main channels, are obtained from the cross sections and the contributions of these channels. The calculated resonance energy and x-ray rate are in good agreement with the existing experimental and theoretical results. For the Auger width, our result agrees well with the available experimental result and it is very close to the average of other theoretical data, which shows considerable differences with each other. The Auger energy of the predominate channel KK-KL23L23 2D is in rather good agreement with recent experiments on the Auger spectra. Our branching ratios for the channels KK-KL23L23 2D and KK-KL23L23 2S are larger than the results obtained by the multi-configuration Dirac–Fock method by ~20% on average, which may be due to the coupling of the continuum channels.表1 氖三正离子（Ne³⁺）目标态的能级（单位：Ry），并与公开的美国国家标准与技术研究院（National Institute of Standards and Technology, NIST）数据[37]进行对比。带有上标‘*’的数值由X射线发射谱的实验结果[38]推导得到。 摘要 针对双K空位共振态1s⁰2s²2p⁶ ¹S的能区范围内，氖二正离子（Ne²⁺）的高占据核心激发态1s²2s²2p⁵ ¹Po的光电离截面开展了密耦合（close-coupling）计算。本次计算采用LS耦合（LS-coupling）方案下的R矩阵（R-matrix）法，涵盖27个目标态与大范围组态相互作用（configuration interaction）。通过计算得到的截面及各通道贡献，提取出双K空位态的KK-KL X射线能量、跃迁速率与自电离宽度，同时还得到了KK-KLL俄歇（Auger）能量与主要通道的分支比。计算所得的共振能量与X射线跃迁速率与已有实验及理论结果吻合良好。针对俄歇宽度，本研究结果与现有实验结果一致性较好，且与其他理论数据的平均值非常接近——尽管这些理论数据之间存在显著差异。主导通道KK-KL²³L²³ ²D的俄歇能量与近期俄歇谱实验结果吻合度较高。本研究得到的KK-KL²³L²³ ²D与KK-KL²³L²³ ²S通道的分支比，相较于多组态狄拉克-福克（multi-configuration Dirac–Fock）法得到的结果平均高出约20%，该差异可能源于连续态通道的耦合作用。