发表机构
Wrocław University of Science and Technology（弗罗茨瓦夫科技大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本文利用显式关联高斯基组和Hylleraas泛函最小化方法，首次高精度计算了铍原子两个最低三重态（$2^3P_u$和$3^3S_g$）的静态和动态极化率，覆盖至相应共振频率。
AI 中文摘要
本文报道了中性铍原子的$2^3P_u$和$3^3S_g$态的高精度静态和动态极化率。计算采用了显式关联高斯（ECG）基组，并通过最小化Hylleraas泛函获得一阶波函数。用于响应性质计算的最终基组包含约7000-8000个函数，具体数量取决于极化率分量和所选的对称性。结果覆盖了从静态极限（$\omega = 0$）到$2^3P_u$态的第三共振以及$3^3S_g$态的第二共振的频率范围。据我们所知，这是首次使用显式关联基组对铍原子这些激发态的动态和静态极化率进行计算。
英文摘要
High-accuracy static and dynamic polarizabilities of the $2^3P_u$ and $^{3}S_{g}$ states of the neutral beryllium atom are reported. The calculations employed explicitly correlated Gaussian (ECG) basis sets, and first-order wave functions were obtained by minimization of the Hylleraas functional. The final basis sets used for the response-property calculations contained c.a. 7000-8000 functions, depending on the polarizability component and the chosen symmetry. The results cover frequencies from the static limit, \(ω= 0\), up to the third resonance for the \(2^{3}P_{u}\) state and up to the second resonance for the \(3^{3}S_{g}\) state. To the best of our knowledge, these are the first calculations of dynamic and static polarizabilities for these excited states of the beryllium atom using explicitly correlated basis sets.
Commentsresearch article; 20 pages, 3 figures
