Abstract Hydrogen peroxide (H2O2) is an important compound in several chemical processes that take place in outer space. As the molecule presents a considerable low θ H O O H internal rotational barrier regarding the interconversion to the trans structure, such conformation may be accessed when at the stratosphere. Hence, in this work, a systematic computational investigation on the electron interactions with H2O2 was performed through exploring the differential cross sections (DCS), integral cross sections (ICS), and momentum transfer cross sections (MTCS) for elastic scattering as well as the total cross sections (TCS) for different conformations of the target ( θ H O O H =119.8 ° - experimental structure and θ H O O H =180 ° - trans) at a wide energy range (1 to 500 eV). To describe the electron-target interaction and solve the scattering equations, a molecular complex optical potential approach combined with Pade approximants was employed. At high energies, excellent agreement between present ICS (and also TCS) results and those determined in a previous work (through the use of a different methodology) was observed. In addition, ICS and MTCS were investigated extensively for H2O2. Interestingly, a resonance-like feature was observed in the ICS and MTCS of both conformations studied, which was assigned to the O-O bond. The resonance probed has σ ∗ character and are related to the B continuum (in the cases of experimental conformation) and B u scattering symmetry (in trans conformation). More important, a shift of 1 eV was determined regarding the peak probed for trans conformation in comparison to that observed for the conformation with non-zero dipole moment, which may be used as an auxiliary for helping the identification of the presence of different H2O2 conformation in future experimental investigations. We encourage other investigations to be performed to verify (and to contribute to) the findings achieved in this work.

中文翻译：

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与过氧化氢 (H2O2) 的电子相互作用

摘要 过氧化氢 (H2O2) 是发生在外太空的多种化学过程中的一种重要化合物。由于分子在与反式结构的相互转换方面表现出相当低的 θ HOOH 内部旋转势垒，因此在平流层时可以访问这种构象。因此，在这项工作中，通过探索弹性散射的微分截面 (DCS)、积分截面 (ICS) 和动量传递截面 (MTCS) 以及在宽能量范围（1 到 500 eV）下目标不同构象（θ HOOH =119.8° - 实验结构和 θ HOOH =180° - 反式）的总横截面（TCS）。为了描述电子-目标相互作用并求解散射方程，采用了结合 Pade 近似的分子复合光学势方法。在高能量下，观察到目前的 ICS（以及 TCS）结果与先前工作（通过使用不同的方法）确定的结果之间非常一致。此外，针对 H2O2 对 ICS 和 MTCS 进行了广泛的研究。有趣的是，在所研究的两种构象的 ICS 和 MTCS 中都观察到了类似共振的特征，这属于 OO 键。探测到的共振具有 σ ∗ 特征，并且与 B 连续谱（在实验构象的情况下）和 B u 散射对称性（在反式构象中）有关。更重要，与针对非零偶极矩的构象观察到的峰相比，确定了关于反式构象探测的峰的 1 eV 偏移，这可用作辅助，以帮助在未来的实验中帮助识别不同 H2O2 构象的存在调查。我们鼓励进行其他调查以验证（并有助于）在这项工作中取得的结果。