Theoretical study of dissociative recombination and vibrational excitation of the ${\mathrm{BF}}_{2}^{+}$ ion by an electron impact

Abstract

Cross-sections for dissociative recombination and electron-impact vibrational excitation of the BF 2 + molecular ion are computed using a theoretical approach that combines the normal modes approximation for the vibrational states of the target ion and use of the UK R-matrix code to evaluate electron-ion scattering matrices for fixed geometries of the ion. Thermally-averaged rate coefficients are obtained from the cross-sections for temperatures in the 10-3000 K range.

Cross Sections and Rate Coefficients for Vibrational Excitation of H2O by Electron Impact

“…Finally, we note that the methodology for computing non-resonant vibrational excitation cross-sections employed here has recently been incorporated, with some simplifications, into the QEC (Quantemol Electron Collisions) expert system [35] used to run the new (UKRmol+) UK Molecule R-matrix code [36]. The main simplifications are: (1) The integral of Equation ( 2) is evaluated using the linear approximation for the scattering matrix near the equilibrium geometry [37][38][39][40]. (2) The electron-scattering calculation for all geometries are performed without taking into account any symmetry of the molecule, i.e., the C 1 group of molecular symmetry is used.…”

Reactive collisions between electrons and BeT$^+$: Complete set of thermal rate coefficients up to 5000 K

“…Along with other methods we use [28], MQDT has proven to be a powerful and successful method when applied to several diatomic systems like H + 2 [29], N + 2 [30], CO + [31]. This approach, combined with the R-matrix technique, was also used to model satisfactorily -although less accurately -electronic collisions with poly-atomic ions like BF + 2 [32] and NH 2 CH 2 O + [34]. The processes studied in the present paper involve ionization channels, describing the scattering of an electron on the molecular cation, and dissociation channels, accounting for atom-atom scattering.…”

Electron-Induced Excitation, Recombination, and Dissociation of Molecular Ions Initiating the Formation of Complex Organic Molecules

“…Whereas the DR of fluorine-containing molecular cations controls the ionization state and the chemical composition of many plasmas used in electronic processing, − it also does, especially in the case of CF + , for the fluorine chemistry in the cold interstellar medium. , …”

“…In practice, ,, if one uses the UK R -matrices codes, the scattering matrix should be obtained from the reactance matrix K̂ as where 1̂ is the identity matrix, and it has to be computed for two values only of each normal coordinates q i , such that the derivative ∂ S lλ , l ′λ′ /∂ q i of the scattering matrix with respect to the normal coordinate q i could be computed by the simple finite-difference formula. When the complex Kohn method is employed, electron-scattering calculations produce directly the matrix Ŝ and, therefore, the step of eq is not needed.…”