分子氢的Bethe表面和Compton缺陷的从头算多通道计算
Ab initio multichannel calculation of the Bethe surface and Compton defects for molecular hydrogen
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中文总结 AI 辅助
本文通过从头算多通道计算，采用基于B样条和组态相互作用的自由边界方法，获得了分子氢的Bethe表面，并验证了二元碰撞近似，确认了Compton缺陷，为高精度能量损失谱计算提供基础。
中文摘要 AI 辅助
本文提出了一个关联多通道计算，用于描述电子在核间距为1.4 $a_0$ 处散射随机取向的分子氢时的广义振子强度密度。数值方法采用了一种新颖的自由边界方法，该方法基于在长球坐标中用B样条展开的离子轨道组态相互作用。当前结果与实验及其他理论结果均取得了令人满意的吻合，从而提供了能量转移高达558 eV的Bethe表面的视图。该方法的系统且稳健的收敛行为进一步允许评估二元碰撞近似的有效性，并使用单一一致的理论描述确认了实验测定的H$_2$的Compton缺陷。总体而言，预期当前发现将有助于计算快速电子穿过并电离分子氢气体或其同位素体时的高精度能量损失谱。
英文摘要
A correlated multichannel computation of the generalized oscillator-strength density for electrons scattering off randomly oriented molecular hydrogen at the internuclear separation of 1.4 $a_0$ is being presented. The numerical procedure features a novel free-boundary method based on configuration interaction of ionic orbitals expanded in B splines using prolate-spheroidal coordinates. Satisfactory agreement between the present and both experimental as well as other theoretical results has been found, thus providing a view on the Bethe surface for energy transfers up to of 558 eV. The systematic and robust convergence behavior of the method further allowed for assessing the validity of the binary-encounter approximation, providing a confirmation of experimentally determined Compton defects for H$_2$ using a single consistent theoretical description. Overall, the present findings are expected to be helpful for calculating highly accurate energy-loss spectra for fast electrons passing through and ionizing molecular hydrogen gas or its isotopologues.
发表机构
- Humboldt-Universität zu Berlin（柏林洪堡大学）
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