Low-Energy Electron Scattering from Pyrrole and Its Isomers

Elastic and Electronically Inelastic Cross Sections for the Scattering of Electrons by Pyrrole

“…In the 1ch-SEP up to 209ch-SEP calculation, the second resonance is affected by the presence of an upcoming excited state since it is located right at the threshold of the first triplet excited state. The characters and positions of the four resonances identified in our calculations are in agreement with the results found by de Oliveira et al and by Tomer et al except by the fact that the last authors only identified the occurrence of three resonances. Regarding the positions of the resonances listed in Table , the first resonance obtained in our work is 0.14 eV below while our second resonance is 0.02 eV above the position of that obtained by de Oliveira et al, who considered only the elastic channel as open.…”

“…We suspect that this resonance may have a mixed shape and core-excited nature as we have identified a structure in the same energy range in the excitation cross section from the ground state to the first triplet state, as will be discussed below. As for the higher lying resonance, we observed that it falls within the energy range as those reported by the de Oliveira et al As mentioned before, the results obtained by Tomer et al using the R-matrix method display the presence of three resonances. In the work developed by these authors, the excited states were described using the CAS-CI method with the use of the STO-3G and DZP basis sets.…”

“…We show each DCS at the best level of channel-coupling with and without the inclusion of the Born-closure procedure. Our results are compared with theoretical results obtained by Tomer et al for the only available energy of 5 eV and with the previous SMC results reported by de Oliveira et al Also included for comparison is the experimental data for the furan molecule obtained by Khakoo et al . A big discrepancy between the magnitude of the SMC and R-matrix DCSs at 5 eV is observed.…”

“…Differential cross sections for elastic electron scattering by pyrazine at the impact energies of 1, 3, 5, and 7 eV. Solid black line and double-dashed-dotted orange line present SMCPP results obtained according to the best multichannel coupling scheme (1ch at 1 eV, 1ch at 3 eV, 2ch at 5 eV, and 5ch at 7 eV) without and with Born-closure procedure, consecutively; dashed-dotted dark green and double-dashed-dotted light green lines present results obtained by Tomer et al using the R-matrix method with the STO-3G and DZP basis set, respectively; and violet squares present measured data for elastic electron scattering by the furan molecule obtained by Khakoo et al See the text for further discussion.…”

“…Integral cross section (ICS) for elastic electron scattering by pyrrole. Solid black line presents SMC results considering all channels energetically accessible to the molecular target up to 50 eV without the Born-closure procedure; double-dashed-dotted orange line presents SMC results considering all channels energetically accessible to the molecular target up to 50 eV with the Born-closure procedure; dashed red line presents results obtained by de Oliveira et al using the SMCPP method; dashed-dotted dark green and double-dashed-dotted light green lines present results obtained by Tomer et al using the R-matrix method with the STO-3G and DZP basis set, respectively; violet squares present measured data for elastic electron scattering by the furan molecule obtained by Khakoo et al The vertical bars indicate the experimental resonances positions: dashed magenta line, data obtained by Van Veen; solid dark red line, data obtained by Modelli and Burrow; solid blue line, data obtained by Pshenichnyuk et al; and solid orange line, data obtained by Mukherjee et al See the text for further discussion.…”