Yan A C de Avó, Giseli M Moreira, Romarly F da Costa
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引用次数: 0
Abstract
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.
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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