电子与 BeO+ 分子离子碰撞的 R 矩阵计算

Atoms Pub Date : 2024-01-10 DOI:10.3390/atoms12010002
Nilanjan Mukherjee, Abhijit Bhattacharyya, K. Chakrabarti
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摘要

我们在此报告了在 X 2Π 基态和单一键长(即平衡 Re=2.7023 a0)下电子与 BeO+ 分子离子碰撞的 R 矩阵研究。首先,我们对 BeO+ 的基态和激发态进行了高质量的构型相互作用计算。然后,我们使用 R 矩阵方法进行散射计算,得出了电子激发到几个激发态的截面。利用电子激发截面估算了 BeO+ 通过两个最低解离通道(即 Be+(2Sg) + O(3Pg) 和 Be+(2Sg) + O(1Dg) 解离通道)的电子撞击解离情况。我们还提供了 j(=0)→j′(=1,2,3)旋转跃迁的旋转激发截面。我们的计算还得出了 e + BeO+ 中性费什巴赫共振及其宽度,并根据其对称性和量子缺陷以及 BeO+ 平衡时的 BeO 结合雷德贝格态进行了系统分类。共振态的完整势能曲线、它们的宽度和束缚雷德贝格态的细节我们将在后续工作中给出,它们可以作为其他碰撞计算的起点。
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R-Matrix Calculation of Electron Collision with the BeO+ Molecular Ion
We report here an R-matrix study of electron collision with the BeO+ molecular ion in its X 2Π ground state and at a single bond length, namely its equilibrium Re=2.7023 a0. Firstly, a good quality configuration interaction calculation is performed for the BeO+ ground and excited states. We then perform scattering calculations using the R-matrix method to yield the cross-section for electronic excitation to several of its excited states. The electron impact dissociation of BeO+ through the two lowest dissociation channels, namely the Be+(2Sg) + O(3Pg) and Be+(2Sg) + O(1Dg) dissociation channels, is estimated using the electronic excitation cross-sections. Rotational excitation cross-sections are provided for the j(=0)→j′(=1,2,3) rotational transitions. Our calculations also yield e + BeO+ neutral Feshbach resonances and their widths which we present systematically categorized by their symmetry and quantum defects, and BeO-bound Rydberg states at the BeO+ equilibrium. The full potential energy curves for the resonant states, their widths and the bound Rydberg states, whose details we propose to give in a subsequent work, can be the starting point of other collision calculations.
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