Theoretical investigation of electron impact on formyl fluoride (HFCO)

Jani, Tejas; Yadav, Hitesh; Prajapati, Dineshkumar; Vinodkumar, P. C.; Vinodkumar, Minaxi

doi:10.1016/j.radphyschem.2020.109098

Cited by 7 publications

(2 citation statements)

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“…In Figure , a comparison is made between the total ionization cross section for e-C 3 H 4 N 2 scattering using two methods: the complex scattering potential ionization contribution (CSP-ic) method developed by our group − and the binary encounter Bethe (BEB) method developed by Kim and Rudd . These two methods are well known to calculate the ionization cross section and have been extensively described in previous literature − and references therein. As such, a detailed description of these methods is not included in this paper.…”

Section: Resultsmentioning

confidence: 99%

“…This discrepancy can be attributed to the different approximations employed by the two methods. Specifically, the CSP-ic method extracts the total ionization cross section from the total inelastic cross section via the dynamic ratio, − whereas the BEB method incorporates the individual molecular orbital contributions to the total ionization cross section.…”

Section: Resultsmentioning

confidence: 99%

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Theoretical Investigation of Electron Impact Scattering on Imidazole

Jani

Vinodkumar

2023

J. Phys. Chem. A

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This study presents the results of electron scattering calculations on a biologically important molecule, imidazole, using the UK molecular R-matrix method. The R-matrix calculations are performed using SE, SEP, and CC models, and the resonance detected in the present SEP model is found to be in better agreement with available experimental data than previous theoretical data. The study also reports an inelastic scattering cross section, which comprises dissociative electron attachment (DEA), excitation, and ionization cross section, for the first time. The total scattering cross sections are also reported for the first time. We confirm the presence of the two well-known π* shape resonances predicted earlier experimentally. Due to the scarcity of total scattering cross section (TCS) data for imidazole, we have compared the TCS of imidazole with its isoelectronic target isoxazole and drawn important conclusions. A comparison among the resonances of imidazole with those of isoxazole helps us to conclude that electron attachment to π* molecular orbitals is a general feature displayed by these five-membered heterocyclic compounds. The comprehensive electron scattering studies presented in this work are expected to provide a deeper understanding of electron-induced biochemical processes and fill gaps in the available data. Furthermore, this study is anticipated to inspire further investigations on imidazole and other five-membered heterocyclic ring molecules, which have significant applications in medicine.

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