Elastic Electron Collisions with Cyanoacetylene

IF 3.7 Q2 CHEMISTRY, PHYSICAL

ACS Physical Chemistry Au Pub Date : 2025-03-05 DOI:10.1021/acsphyschemau.5c0000610.1021/acsphyschemau.5c00006

Victor A. S. da Mata*, Giseli M. Moreira, Adevânia J. da Silva, Romarly F. da Costa, Luiz A. V. Mendes and Manoel G. P. Homem,

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引用次数: 0

Abstract

A comprehensive theoretical investigation involving electron collisions with cyanoacetylene is reported. Differential cross sections (DCSs), integral cross sections (ICSs), and momentum-transfer cross sections (MTCSs) for the elastic electron scattering were calculated using the Schwinger multichannel (SMC) method at the static-exchange plus polarization (SEP) level of approximation for energies ranging from 0.5 to 30 eV. The Schwinger variational method combined with Padé’s approximants (SVPA), considering static-exchange-polarization plus absorption (SEPA), was also applied for impact energies from 0.1 to 1000 eV. These results were complemented by calculations performed according to the screen-corrected independent atom model (SCIAM). Furthermore, original measurements of absolute elastic (DCSs) at 20 eV were conducted in a crossed-beam apparatus. The theoretical results display an outstanding agreement with each other and an overall agreement with the calculated cross sections available in the literature. The agreement between the calculated and measured results is quite encouraging, further validating the thoroughness of the current research.

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与氰乙炔的弹性电子碰撞

报道了与氰乙炔电子碰撞的全面理论研究。采用Schwinger多通道（SMC）方法，在静态交换加极化（SEP）近似能级上计算了弹性电子散射的微分截面（dcs）、积分截面（ics）和动量传递截面（MTCSs），能量范围为0.5 ~ 30 eV。考虑静态交换极化加吸收（SEPA）的Schwinger变分方法与pad近似（SVPA）相结合，对0.1 ~ 1000 eV的冲击能量进行了分析。根据筛选校正的独立原子模型（SCIAM）进行的计算补充了这些结果。此外，在交叉梁装置上进行了20 eV下绝对弹性（dcs）的原始测量。理论计算结果相互之间非常吻合，与文献中计算的截面基本一致。计算结果与实测结果的一致性令人鼓舞，进一步验证了目前研究的彻底性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

ACS Physical Chemistry Au 物理化学-

CiteScore

3.70

自引率

0.00%

发文量

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