发表机构
Humboldt-Universität zu Berlin; Westfälische Wilhelms-Universität Münster（柏林洪堡大学; 明斯特大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究对比了冻结核近似下含时、非含时两种计算H₂单光子电离截面的方法，新实现的CI类方法收敛快速可控且能提供通道分辨信息，结果与实验及已有理论吻合良好。
AI 中文摘要
已计算电偶极极限下分子氢的单光子电离截面。采用平衡核间距下冻结核近似框架内的含时与非含时两种方法，其中含时方法含时薛定谔方程的显式时间传播，新实现的多通道组态相互作用自由边界法及复标度法采用显式关联 geminal 基组。将所得结果与实验及已发表的理论结果对比，尽管基本公式完全不同，但结果间呈现令人信服的一致性。这种新型基于 CI 的方法展现出快速且可控的收敛性，同时能提供完整的通道分辨信息。
英文摘要
Single-photon ionization cross sections of molecular hydrogen in the electric dipole limit are numerically computed by employing three independent methods. Both time-dependent and -independent approaches within the clamped-nuclei approximation at equilibrium internuclear distance are used, featuring the explicit time-propagation of the time-dependent Schrödinger equation and newly developed multi-channel configuration-interaction free-boundary as well as complex-scaling methods using an explicitly correlated geminal basis set. The found results show convincing mutual agreement despite their entirely different fundamental formulations. They further highlight the challenges in bringing together different theoretical predictions from literature with the experimental data at high photon energies. Overall, the novel CI-based approach demonstrates fast and controllable convergence while being able to provide full channel-resolved information, indicating the need for more accurate experimental data.
Comments21 pages, 4 figures
