改进呋喃分子对电子非弹性散射的描述。

IF 4.3 Q2 CHEMISTRY, PHYSICAL
ACS Physical Chemistry Au Pub Date : 2025-07-29 eCollection Date: 2025-09-24 DOI:10.1021/acsphyschemau.5c00027
Yan A C de Avó, Giseli M Moreira, Romarly F da Costa
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引用次数: 0

摘要

我们给出了气相呋喃分子低能电子散射(高达30 eV)的弹性和电子非弹性截面。计算截面采用施温格多通道方法实现范数守恒伪势。通过比较采用不同通道耦合方案的四种不同散射模型,研究了多通道耦合效应的影响。我们的弹性散射和电子非弹性散射的结果与现有的实验数据非常吻合。对于电子非弹性碰撞,尽管文献有限,但197个通道的模型与实验截面具有显著的对应关系,突出了准确考虑多通道耦合效应对于获得相应截面的可靠理论预测的关键作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Improving the Description of Electronically Inelastic Scattering of Electrons by the Furan Molecule.

Improving the Description of Electronically Inelastic Scattering of Electrons by the Furan Molecule.

Improving the Description of Electronically Inelastic Scattering of Electrons by the Furan Molecule.

Improving the Description of Electronically Inelastic Scattering of Electrons by the Furan Molecule.

We present elastic and electronically inelastic cross-sections for low-energy electron scattering (up to 30 eV) by the gas-phase furan molecule. The calculated cross sections were obtained using the Schwinger multichannel method implemented with norm-conserving pseudopotentials. The influence of multichannel coupling effects was investigated by comparing four distinct scattering models, each employing a different channel coupling scheme. Our results for elastic and electronically inelastic scattering show excellent agreement with the available experimental data. For electronically inelastic collisions, despite the limited literature, the model with 197 channels demonstrates remarkable correspondence with experimental cross sections, highlighting the critical role of accurately accounting for multichannel coupling effects to obtain a reliable theoretical prediction for the corresponding cross-sections.

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来源期刊
CiteScore
3.70
自引率
0.00%
发文量
0
期刊介绍: ACS Physical Chemistry Au is an open access journal which publishes original fundamental and applied research on all aspects of physical chemistry. The journal publishes new and original experimental computational and theoretical research of interest to physical chemists biophysical chemists chemical physicists physicists material scientists and engineers. An essential criterion for acceptance is that the manuscript provides new physical insight or develops new tools and methods of general interest. Some major topical areas include:Molecules Clusters and Aerosols; Biophysics Biomaterials Liquids and Soft Matter; Energy Materials and Catalysis
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