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Hydrocarbon molecules databases for waste treatment applications

Abstract : In this thesis, we investigate the vibronic (de-) excitation and dissociative recombination of CH+ by low-energy electron impact. We first develop a theoretical approach for the electron-impact vibronic (de-) excitation of CH+. In this approach, the fixed-nuclear R-matrix method is employed to compute electron-ion scattering matrices in the Born-Oppenheimer approximation. A vibronic frame transformation and the closedchannel elimination procedure in a spirit of molecular quantum defect theory are employed to construct an energy-dependent scattering matrix describing interactions between vibronic channels of the target ion induced by the incident electron. The obtained scattering matrix accounts for Rydberg series of vibronic resonances in the collisional spectrum. Cross sections for vibronic excitation for different combinations of initial and final vibronic states are computed. A good agreement between electronic-excitation cross sections, obtained using the quantum defect theory and in a direct R-matrix calculation, demonstrates that the present approach provides a reliable tool for determination of vibronic (de-) excitation cross sections for targets with low-energy electronic resonances. Such targets were difficult to treat theoretically using earlier methods. Within the same framework applied for the vibronic (de-) excitations, we further compute the cross section for low-energy dissociative recombination of CH+ coupling the outgoing-wave basis function defined by complex absorbing potential. The contribution of the three lowest X 1Σ +, a 3Π and A 1Π ionic states and the Rydberg series converging to those states are taken into account. The obtained DR cross sections are quantitatively in good agreement with the experimental measurements and exhibit a resonanc feature analogous to the experimental cross-section curve. The origination of the prominant resonances in the computed results are analyzed through computing the DR probabilities for the partial waves of the incident electron. The d-type partial waves including dσ, dπ and dδ are found considerably contributing to the DR of the ground-state CH+. This may explain the discrepancies observed between thoery and experiment in the preceeding studies.
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Xianwu Jiang. Hydrocarbon molecules databases for waste treatment applications. Theoretical and/or physical chemistry. Université Paris-Saclay, 2020. English. ⟨NNT : 2020UPAST039⟩. ⟨tel-03153284⟩

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