Dissociative recombination and vibrational excitation of BF$^{+}$ in low energy electron collisions
J. Zs Mezei, F. Colboc, N. Pop, S. Ilie, K. Chakrabarti, S. Niyonzima, M. Leppers, A. Bultel, O. Dulieu, O. Motapon, J. Tennyson, K. Hassouni, I. F. Schneider
The latest molecular data - potential energy curves and Rydberg-valence interactions - characterising the super-excited electronic states of BF are reviewed in order to provide the input for the study of their fragmentation dynamics. Starting from this input, the main paths and mechanisms of BF$^+$ dissociative recombination and vibrational excitation are analysed. Their cross sections are computed for the first time using a method based on the multichannel quantum defect theory (MQDT), and Maxwellian rate-coefficients are calculated and displayed in ready-to-be-used format for low temperature plasma kinetics simulations.
A theoretical investigation of the dissociative excitation by electron impact on the NO molecule is presented, aiming to make up for the lack of data for this process in the literature. A full set of vibrationally-resolved cross sections and corresponding rate coefficients are calculated using the Local-Complex-Potential approach and five resonant states of NO^-.
Cross sections and thermal rate coefficients are computed for electron-impact dissociative recombination and vibrational excitation/de-excitation of the N$^+_2$ molecular ion in its lowest six vibrational levels, for collision energies/temperatures up to 2.3 eV/5000 K.
We used the multichannel quantum defect theory to compute cross sections and rate coefficients for the dissociative recombination of CH$^+$ initially in its lowest vibrational level $v_i^+ = 0$ with electrons of incident energy bellow $0.2$ eV. We have focused on the contribution of the $2$ $^2Π$ state which is the main dissociative recombination route at low collision energies. The final cross section is obtained by averaging the relevant initial rotational states $(N_i^+ = 0,\dots,10)$ with a $300$ K Boltzmann distribution.The Maxwell isotropic rate coefficients for dissociative recombinatio…
Motivated by the huge need of data for non-equilibrium plasma modeling, a theoretical investigation of dissociative electron attachment to the NO molecule is performed. The calculations presented here are based on the Local-Complex-Potential approach, taking into account five NO$^-$ resonances. Three specific channels of the process are studied, including the production of excited nitrogen atoms $\mathrm{N}(^2\mathrm{D})$ and of its anions N$^-$. Interpretation of the existing experimental data and their comparison with our theoretical result are given. A full set of ro-vibrationally-resolved …
Theoretical study of the excited states of NeH and of their non-adiabiatic couplings: a preliminary for the modeling of the dissociative recombination of NeH+
We review the study of dissociative recombination and ro-vibrational excitation of diatomic and small polyatomic molecular ions initiating complex organic molecules formation. In particular, we show how Multichannel Quantum Defect Theory (MQDT) and R-matrix methods are used to compute cross sections and rate coefficients for cations in well defined ro-vibrational levels of the ground electronic state, from sub-meV up to few eV collision energies. The most recent MQDT results are compared with either other theoretical data, or with measured data obtained in storage-ring experiments.
We provide cross sections and Maxwell rate coefficients for reactive collisions of slow electrons with BeH$^+$ ions on all the eighteen vibrational levels ($X{^{1}Σ^{+}},v_{i}^{+}=0,1,2,\dots,17$) using a Multichannel Quantum Defect Theory (MQDT) - type approach. These data on dissociative recombination, vibrational excitation and vibrational de-excitation are relevant for magnetic confinement fusion edge plasma modelling and spectroscopy, in devices with beryllium based main chamber materials, such as the International Thermonuclear Experimental Reactor (ITER) and the Joint European Torus (JE…
Rate coefficients for the dissociative recombination, vibrational excitation and vibrational de-excitation of the BeT$^{+}$ ion for all vibrational levels of its ground electronic state ($ X\ensuremath{^{1}Σ^{+}},v_{i}^{+}=0,\dots,27$) are reported, including in the calculation the contribution of super-excited states of the BeT complex pertaining to three electronic symmetries - $^{2}Π$, $^{2}Σ^{+}$, and $^{2}Δ$. These data are suitable for the kinetic modeling of beryllium and tritium containing plasma, as encountered in magnetic fusion devices with beryllium walls (JET, ITER). In the presen…
The low-energy electron-impact dissociation of molecular hydrogen has been a source of disagreement between various calculations and measurements for decades. Excitation of the ground state of H$_2$ into the dissociative $b ^3Σ_u^+$ state is now well understood, with the most recent measurements being in excellent agreement with the molecular convergent close-coupling (MCCC) calculations of both integral and differential cross sections (2018 Phys. Rev. A 98 062704). However, in the absence of similar measurements for vibrationally-excited or isotopically-substituted H$_2$, cross sections for d…
