Suppr超能文献

对 - 苯醌的弹性和非弹性电子散射的研究。

An investigation for elastic and electronically inelastic electron scattering from -benzoquinone.

机构信息

Centro de Ciências Exatas, Departamento de Física, Universidade Federal do Espírito Santo, 29075-910 Vitória, Espírito Santo, Brazil.

Instituto de Física, Universidade de São Paulo, Rua do Matão 1731, 05508-090 São Paulo, Brazil.

出版信息

J Chem Phys. 2018 Nov 7;149(17):174308. doi: 10.1063/1.5050622.

Abstract

We report the results of calculations for elastic scattering and also for excitation of individual electronic states of -benzoquinone (pBQ) by the impact of low-energy electrons. The calculations for elastic scattering were performed with the Schwinger multichannel method implemented with pseudopotentials (SMCPP) in the static-exchange (SE) plus polarization (SEP) approximation for energies up to 50 eV. The assignments for the resonance spectrum obtained in this study are, in general, in good agreement with previous results available in the literature. For electronic excitation by electron impact, the SMCPP method with energetically open electronic states ( ), at either the static-exchange ( ch-SE) or the static-exchange-plus-polarisation ( ch-SEP) approximation, was employed to calculate the scattering amplitudes using a channel coupling scheme that ranges from the 1ch-SEP up to the 89ch-SE level of approximation, depending on the energy of interest. Integral cross sections (ICSs) and differential cross sections (DCSs) were obtained for incident electron energies lying between 15 eV and 50 eV. The study focuses on the influence of multichannel coupling effects for electronically inelastic processes, more specifically, on how the number of excited states included in the open-channel space impacts upon the convergence of the cross sections at intermediate and higher energies. In particular, we found that the magnitude of DCS and ICS results for electronic excitation decreases as more channels are included in the calculations. To the best of our knowledge, there are no other experimental or theoretical ICS or DCS results for excitation into individual electronic states of pBQ available in the literature between 15 and 50 eV against which we might compare the present calculations.

摘要

我们报告了计算 -苯醌(pBQ)的弹性散射和单个电子态激发的结果,这些计算是通过低能电子的冲击进行的。弹性散射的计算是在静态交换(SE)加极化(SEP)近似下,使用带有赝势的 Schwinger 多通道方法(SMCPP)进行的,能量高达 50 eV。在这项研究中获得的共振谱的分配,通常与文献中以前的结果一致。对于电子激发,使用 SMCPP 方法,对于电子激发,我们使用带有能量开放电子态的 SMCPP 方法( ),要么在静态交换( ch-SE)或静态交换加极化( ch-SEP)近似下,使用通道耦合方案来计算散射振幅,该方案的范围从 1ch-SEP 到 89ch-SEP 的近似水平,取决于感兴趣的能量。对于入射电子能量在 15 eV 到 50 eV 之间,我们获得了积分截面(ICS)和微分截面(DCS)。这项研究集中在多通道耦合效应对非弹性电子过程的影响上,更具体地说,是在开放通道空间中包含的激发态数量如何影响截面在中间和更高能量下的收敛。特别是,我们发现随着计算中包含的通道数量的增加,电子激发的 DCS 和 ICS 结果的幅度减小。据我们所知,在 15 到 50 eV 之间,文献中没有其他实验或理论 ICS 或 DCS 结果可用于比较目前的计算。

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验