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Electron interactions with C2H6O2 isomers
Journal of Electron Spectroscopy and Related Phenomena ( IF 1.8 ) Pub Date : 2020-12-01 , DOI: 10.1016/j.elspec.2020.147012
Nilton F.O. Araújo , Temerson F.O. Lara , Gabriel L.C. de Souza

Abstract In this work, a theoretical investigation on the electron interactions with the C2H6O2 isomers ethylene glycol (ETG) and dimethyl peroxide (DMP) is presented. Differential cross sections (DCS), integral cross sections (ICS), and momentum transfer cross sections (MTCS) for elastic scattering as well as total cross sections (TCS) and total absorption cross sections were determined in the 1–500 eV range. To describe the electron–target interaction and solve the scattering equations, a molecular complex optical potential (MCOP) approach combined with the Pade approximant technique was employed. Regarding ICS results, the resonance found at around 10 eV in previous investigations for electron scattering with ethanol and dimethyl ether was also detected for both molecules studied in this work. Interestingly, DMP exhibited an additional resonance feature at around 5 eV. This resonance (that can also be observed in the MTCS and TCS results for DMP) was assigned to the O − O single bond, having σ ∗ character and being related to the B u scattering symmetry. This work is presented to encourage other investigations involving ETG and DMP.

中文翻译:

与 C2H6O2 异构体的电子相互作用

摘要 在这项工作中,提出了与 C2H6O2 异构体乙二醇 (ETG) 和二甲基过氧化物 (DMP) 的电子相互作用的理论研究。弹性散射的微分截面 (DCS)、积分截面 (ICS) 和动量传递截面 (MTCS) 以及总截面 (TCS) 和总吸收截面在 1-500 eV 范围内确定。为了描述电子-目标相互作用并求解散射方程,采用了分子复合光势 (MCOP) 方法与 Pade 近似技术相结合。关于 ICS 结果,在之前对乙醇和二甲醚进行电子散射的研究中,在 10 eV 左右发现的共振也检测到了这项工作中研究的两种分子。有趣的是,DMP 在 5 eV 左右表现出额外的共振特征。这种共振(也可以在 DMP 的 MTCS 和 TCS 结果中观察到)被分配给 O - O 单键,具有 σ ∗ 特征并且与 B u 散射对称性有关。提出这项工作是为了鼓励涉及 ETG 和 DMP 的其他调查。
更新日期:2020-12-01
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