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Electron Scattering from Methyl Formate (HCOOCH(3)): A Joint Theoretical and Experimental Study
[Image: see text] Elastic low-energy electron collisions with methyl formate have been studied theoretically at the level of various theories. The elastic integral cross section was calculated using Schwinger multichannel and R-matrix methods, in the static-exchange and static-exchange plus polariza...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10510396/ https://www.ncbi.nlm.nih.gov/pubmed/37644637 http://dx.doi.org/10.1021/acs.jpca.3c04636 |
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author | Tańska, Natalia Bandeira, Edvaldo Souza Barbosa, Alessandra Wójcik, Kuba Dylnicka, Sylwia Ptasińska-Denga, Elżbieta Szmytkowski, Czesław Bettega, Márcio H. F. Możejko, Paweł |
author_facet | Tańska, Natalia Bandeira, Edvaldo Souza Barbosa, Alessandra Wójcik, Kuba Dylnicka, Sylwia Ptasińska-Denga, Elżbieta Szmytkowski, Czesław Bettega, Márcio H. F. Możejko, Paweł |
author_sort | Tańska, Natalia |
collection | PubMed |
description | [Image: see text] Elastic low-energy electron collisions with methyl formate have been studied theoretically at the level of various theories. The elastic integral cross section was calculated using Schwinger multichannel and R-matrix methods, in the static-exchange and static-exchange plus polarization levels of approximations for energies up to 15 eV. The absolute total cross section for electron scattering from methyl formate has been measured in a wide energy range (0.2–300 eV) using a 127° electron spectrometer working in the linear transmission configuration. The integral elastic and the absolute total cross sections display a π* shape resonance at around 1.70–1.84 eV, which can be related to the resonance visible for formic acid, and a broad structure located at 7–8 eV, which can be associated to a superposition of σ* shape resonances. Our results were compared with theoretical and experimental results available in the literature and with the results of electron collisions with formic acid. The additivity rule was used to estimate the total cross section of methyl formate and the results agree well with the experimental data. |
format | Online Article Text |
id | pubmed-10510396 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-105103962023-09-21 Electron Scattering from Methyl Formate (HCOOCH(3)): A Joint Theoretical and Experimental Study Tańska, Natalia Bandeira, Edvaldo Souza Barbosa, Alessandra Wójcik, Kuba Dylnicka, Sylwia Ptasińska-Denga, Elżbieta Szmytkowski, Czesław Bettega, Márcio H. F. Możejko, Paweł J Phys Chem A [Image: see text] Elastic low-energy electron collisions with methyl formate have been studied theoretically at the level of various theories. The elastic integral cross section was calculated using Schwinger multichannel and R-matrix methods, in the static-exchange and static-exchange plus polarization levels of approximations for energies up to 15 eV. The absolute total cross section for electron scattering from methyl formate has been measured in a wide energy range (0.2–300 eV) using a 127° electron spectrometer working in the linear transmission configuration. The integral elastic and the absolute total cross sections display a π* shape resonance at around 1.70–1.84 eV, which can be related to the resonance visible for formic acid, and a broad structure located at 7–8 eV, which can be associated to a superposition of σ* shape resonances. Our results were compared with theoretical and experimental results available in the literature and with the results of electron collisions with formic acid. The additivity rule was used to estimate the total cross section of methyl formate and the results agree well with the experimental data. American Chemical Society 2023-08-29 /pmc/articles/PMC10510396/ /pubmed/37644637 http://dx.doi.org/10.1021/acs.jpca.3c04636 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Tańska, Natalia Bandeira, Edvaldo Souza Barbosa, Alessandra Wójcik, Kuba Dylnicka, Sylwia Ptasińska-Denga, Elżbieta Szmytkowski, Czesław Bettega, Márcio H. F. Możejko, Paweł Electron Scattering from Methyl Formate (HCOOCH(3)): A Joint Theoretical and Experimental Study |
title | Electron Scattering
from Methyl Formate (HCOOCH(3)): A Joint Theoretical and
Experimental Study |
title_full | Electron Scattering
from Methyl Formate (HCOOCH(3)): A Joint Theoretical and
Experimental Study |
title_fullStr | Electron Scattering
from Methyl Formate (HCOOCH(3)): A Joint Theoretical and
Experimental Study |
title_full_unstemmed | Electron Scattering
from Methyl Formate (HCOOCH(3)): A Joint Theoretical and
Experimental Study |
title_short | Electron Scattering
from Methyl Formate (HCOOCH(3)): A Joint Theoretical and
Experimental Study |
title_sort | electron scattering
from methyl formate (hcooch(3)): a joint theoretical and
experimental study |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10510396/ https://www.ncbi.nlm.nih.gov/pubmed/37644637 http://dx.doi.org/10.1021/acs.jpca.3c04636 |
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