Dynamics of electron collision with potential biofuel: N-butanol

Bhavsar, Nirali; Jani, Tejas; Vinodkumar, P. C.; Limbachiya, Chetan; Vinodkumar, Minaxi

doi:10.1016/j.radphyschem.2022.110504

Cited by 5 publications

(2 citation statements)

References 51 publications

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“…The R-matrix method, a well-established scattering approach, is briefly outlined in this paper to offer a concise overview of the theoretical approach. The comprehensive derivation of the R-matrix theory has been extensively covered in Tennyson's report [15] and our previous publications [16][17][18][19]. The fundamental idea behind the R-matrix method involves dividing the configuration space of the electron-molecule collision problem into two distinct regions: the inner region and the outer region.…”

Section: Theoretical Formalismmentioning

confidence: 99%

Isomeric effects on the electron impact scattering for selected five membered heterocyclic ring molecules

Jani,

Vinodkumar,

Vinodkumar

2024

Phys. Scr.

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We present electron scattering cross-sectional data for selected isomers of the five-membered ring molecules, specifically oxazole and isoxazole, thiazole and isothiazole, and imidazole and pyrazole. The ab-initio R-matrix method, incorporating static exchange polarization approximations, is employed for this calculation from energy range 0.1 eV to 20 eV. Three shape resonances are identified and characterized in each system, consisting of two π* and one σ* shape resonances. Notably, thiazole and isothiazole exhibit additional σ* resonance which is which is at a lower energy than other σ* resonance. The calculated resonance positions align well with available experimental as well as theoretical data. We also performed electronic structure calculations to aid in characterization of resonances. Comparison of the scattering cross-sectional data with their respective isomers reveal marginal differences in the magnitude of the elastic cross section particularly below 1 eV. This discrepancy may be attributed to variations in the long-range electronic dipole contribution to the electron-molecule interaction process. Further, to understand dependency of dipole moment on elastic cross section, we performed a fitting procedure for the elastic cross sections at 0.1 eV with square of the dipole moment of all the five membered ring molecules studied here. The fitting formula so obtained was used to estimate the cross section for other three five membered ring molecules: Furan, Thiophene and Pyrrole. Additionally, total ionization cross sections are computed using the binary-encounter-Bethe (BEB) model, demonstrating nearly identical results when compared with their isomers. Our findings offer insights into the influence of structural changes on the electron scattering data, providing guidance for other theoretical investigations.

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Section: Theoretical Formalismmentioning

confidence: 99%

Isomeric effects on the electron impact scattering for selected five membered heterocyclic ring molecules

Jani,

Vinodkumar,

Vinodkumar

2024

Phys. Scr.

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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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