Low energy electron interactions with Iodine molecule (I2)

Yadav, Hitesh; Vinodkumar, Minaxi; Limbachiya, Chetan; Vinodkumar, P. C.; Mason, Nigel J.

doi:10.1016/j.jqsrt.2020.107035

Cited by 9 publications

(4 citation statements)

References 45 publications

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“…Electronic-excitation and elastic electron-scattering cross sections for I 2 were obtained using the Quantemol-N expert system. Compared to previous work reported in [34], we used an enhanced basis set (6-311G vs. 3-211G), which led to more accurate resonance parameters. In addition, we computed resonant vibrational excitation and dissociative attachment to I 2 in the framework of the LCP approximation.…”

Section: Discussionmentioning

confidence: 99%

Electron Scattering Cross-Section Calculations for Atomic and Molecular Iodine

Ambalampitiya

Hamilton

Zatsarinny

et al. 2021

Atoms

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Cross sections for electron scattering from atomic and molecular iodine are calculated based on the R-matrix (close-coupling) method. Elastic and electronic excitation cross sections are presented for both I and I2. The dissociative electron attachment and vibrational excitation cross sections of the iodine molecule are obtained using the local complex potential approximation. Ionization cross sections are also computed for I2 using the BEB model.

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Section: Discussionmentioning

confidence: 99%

Electron Scattering Cross-Section Calculations for Atomic and Molecular Iodine

Ambalampitiya

Hamilton

Zatsarinny

et al. 2021

Atoms

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“…This phenomenon is described as below normale − + IMI → false[ IMI − normalH false] − + normalH The DEA cross section is calculated using the R -matrix code through Quantemol-N software . The detailed procedure for this calculation is already discussed in our earlier publications; − hence, we provide a brief description here for the benefit of the new researchers. In R -matrix calculations, the DEA cross section is primarily determined by two parameters: σ r ( Ei ), which is the resonance cross section for the TNI, and survival probability ( S ) for the resonance, which is the probability of a target molecule in that resonant state dissociating before autoionization.…”

Section: Theoretical Formalismmentioning

confidence: 99%

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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“…Based on the polarization effect, active sites transform the speciation of iodine molecules into multiple oxidation states (−1, 0, +1, +3, +5, and +7), primarily as molecular iodine (I 2 ), iodide (I − ), iodate, or organic iodine (org-I) [ 22 , 23 , 24 , 25 ]. A nitrogenous fragment possesses lone pair electrons, thereby revealing highly negative charge to enhance the binding affinity for the polarizable electron cloud of I 2 molecules [ 26 ].…”

Section: Introductionmentioning

confidence: 99%

A Carbazole-Functionalized Porous Aromatic Framework for Enhancing Volatile Iodine Capture via Lewis Electron Pairing

et al. 2021

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Nitrogen-rich porous networks with additional polarity and basicity may serve as effective adsorbents for the Lewis electron pairing of iodine molecules. Herein a carbazole-functionalized porous aromatic framework (PAF) was synthesized through a Sonogashira–Hagihara cross-coupling polymerization of 1,3,5-triethynylbenzene and 2,7-dibromocarbazole building monomers. The resulting solid with a high nitrogen content incorporated the Lewis electron pairing effect into a π-conjugated nano-cavity, leading to an ultrahigh binding capability for iodine molecules. The iodine uptake per specific surface area was ~8 mg m−2 which achieved the highest level among all reported I2 adsorbents, surpassing that of the pure biphenyl-based PAF sample by ca. 30 times. Our study illustrated a new possibility for introducing electron-rich building units into the design and synthesis of porous adsorbents for effective capture and removal of volatile iodine from nuclear waste and leakage.

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Low energy electron interactions with Iodine molecule (I2)

Cited by 9 publications

References 45 publications

Electron Scattering Cross-Section Calculations for Atomic and Molecular Iodine

Electron Scattering Cross-Section Calculations for Atomic and Molecular Iodine

Theoretical Investigation of Electron Impact Scattering on Imidazole

A Carbazole-Functionalized Porous Aromatic Framework for Enhancing Volatile Iodine Capture via Lewis Electron Pairing

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