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Effect of Chlorination on the Shape Resonance Spectrum of CH2Br2 and CCl2Br2 Molecules in Collisions with Electrons.
Silva, Murilo O; Moreira, Giseli M; da Costa, Romarly F; Bettega, Márcio H F.
Afiliação
  • Silva MO; Instituto Federal do Paraná, Campus Avançado Goioerê, Rodovia Luiz Dechiche, s/n, 87360-000 Goioerê, Paraná, Brazil.
  • Moreira GM; Departamento de Física, Universidade Federal do Paraná, Caixa Postal 19044, 81531-980 Curitiba, Paraná, Brazil.
  • da Costa RF; Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, 09210-580 Santo André, São Paulo, Brazil.
  • Bettega MHF; Departamento de Física, Universidade Estadual do Centro-Oeste, 85040-167 Guarapuava, Paraná, Brazil.
J Phys Chem A ; 128(40): 8699-8708, 2024 Oct 10.
Article em En | MEDLINE | ID: mdl-39325992
ABSTRACT
In this work, we present a theoretical study of elastic electron scattering by the CH2Br2 and CCl2Br2 molecules using the Schwinger multichannel method. Through the scattering amplitudes computed at the static-exchange and static-exchange plus polarization levels of approximation, we have obtained integral, momentum transfer, and differential cross sections for energies ranging from 0 to 20 eV. For both systems, the resonance spectrum was identified in the cross sections and characterized with basis on the analysis of the eigenvalues and eigenvectors obtained by diagonalization of the scattering Hamiltonian. Despite some discrepancies, our cross sections and resonance assignments are in overall good agreement with the experimental and theoretical data available in the literature. Present results also indicate that the effect of chlorination (i.e., the substitution of the hydrogen atoms by chlorine atoms in going from CH2Br2 to CCl2Br2) on the scattering process causes the following

outcomes:

the change in the position of the resonances in the low-energy regime and the increase in the magnitude of the cross sections for higher energies.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Phys Chem A Assunto da revista: QUIMICA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Brasil País de publicação: Estados Unidos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Phys Chem A Assunto da revista: QUIMICA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Brasil País de publicação: Estados Unidos