相对论光学势方法研究极性氢化物中的电子散射
Electron scattering from polar hydrides using relativistic optical potential method
- Indian Institute of Technology (ISM) Dhanbad（印度理工学院（ISMD）丹巴德）
机构由 AI 辅助整理，请以论文原文为准。
AI总结：
将相对论光学势方法扩展到极性分子，通过一阶玻恩修正恢复长程偶极作用，计算0.1-10000 eV下H2O等氢化物的散射截面，与实验趋势吻合。
AI中文摘要：
我们将近期工作中发展的具有基团加和性的相对论球对称复光学势方法[S. Arya和B. Antony，\textit{RSC Adv.} \textbf{16}，13548--13558 (2026)]扩展到具有永久偶极矩的分子。短程电子碰撞由中心狄拉克分波计算描述，而缺失的各向异性长程偶极相互作用则通过旋转分辨的一阶玻恩贡献来恢复。旋转阈值、态间跃迁偶极强度和热布居数取自HITRAN2024光谱数据库，并在所采用的旋转温度下进行热重新加权。激发和超弹性去激发通道均被包含在内。在0.1--10,000 eV的入射能量范围内，研究了基准极性氢化物（$\rm H_2O$、$\rm H_2S$、$\rm NH_3$和$\rm PH_3$）的电子散射。我们报告了振动弹性、微分、积分和动量转移截面，以及包含来自准自由吸收势的电子非弹性损失的总截面。计算在宽能量范围内再现了广泛的实验和推荐趋势。最大偏差主要局限于低能量和共振敏感区域。总体而言，从数十电子伏特区域向上，一致性显著改善。因此，该方法保留了光学势方法的低计算成本和宽能量覆盖范围，同时增加了极性分子所需的长程旋转物理。
英文摘要：
We extend the relativistic spherical complex optical-potential method with group additivity developed in our recent work [S. Arya and B. Antony, \textit{RSC Adv.} \textbf{16}, 13548--13558 (2026)] to molecules with permanent dipole moments. The short-range electronic collision is described by a central Dirac partial-wave calculation, while the missing anisotropic long-range dipole interaction is restored through a rotationally resolved first-Born contribution. The rotational thresholds, state-to-state transition-dipole strengths, and thermal populations are obtained from the HITRAN2024 spectroscopic database and thermally reweighted at the adopted rotational temperature. Both excitation and superelastic de-excitation channels are included. Electron scattering from benchmark polar hydrides ($\rm H_2O$, $\rm H_2S$, $\rm NH_3$, and $\rm PH_3$) is investigated over the incident-energy range 0.1--10,000 eV. We report vibrationally elastic, differential, integral, and momentum-transfer cross sections, together with a total cross section that also contains electronically inelastic loss from the quasifree absorption potential. The calculations reproduce the broad experimental and recommended trends over a wide energy range. The largest deviations are confined mainly to the low-energy and resonance-sensitive regions. Overall, the agreement improves substantially from the tens-of-eV region upward. The method therefore retains the low computational cost and wide energy coverage of the optical-potential approach while adding the long-range rotational physics needed for polar molecules.
