Reactive collisions in gases of energetic interest
Description
This thesis devoted to the study of reactive collisions in gases of energetic interest concerns two aspects. Firstly, a Multichannel-Quantum-Defect-Theory - type approach [Giusti 1980, Nakashima 1987] is used in the treatment of the dissociative recombination (DR), vibrational excitation (VE), and vibrational de-excitation (VdE) of BeH+ ion and its isotopomers in their four lowest vibrational states (X1Σ+, vi+ = 0, 1, 2, 3). The molecular structure data previously computed [Roos 2009] have been employed in the calculations of cross sections and rate coefficients of DR, VE and VdE including three electronic symmetries of BeH (2Π, 2Σ+ and 2Δ). The vibrational dependence [Niyonzima 2013] and the isotopic effects in these collisional processes are highlighted - Figure (V.7) - in order to be used in the modeling of the edge fusion plasma [Celiberto 2012]. Satisfactory agreement with results computed with the wave packet method [Roos 2009] is reached at intermediate energies [Niyonzima 2013]. Thereby, this part of the thesis work extends the previous study of [Roos 2009]. The MQDT-based approach, able to fully account for the temporary captures of electrons in Rydberg bound states, as well as the vibronic coupling between ionization channels, provides the first results (reliable) at low energies [Niyonzima 2013]. Lastly, an approximate analytical formulation of DR, VE and VdE cross section for the prediction and interpretation of results of numerical calculations has been provided. This formulation is useful in the understanding of different intramolecular interactions and explains the sensibility of rate coefficients with respect to dominant interactions. (author)
Abstract (French)
Cette these consacree a l'etude de collisions reactives dans les gaz d'interet energetique a porte sur deux aspects. D'une part, la theorie du defaut quantique multi-voies (Multichannel Quantum Defect Theory: MQDT) [Giusti 1980, Nakashima 1987] a ete utilisee pour etudier la recombinaison dissociative (RD), l'excitation vibrationnelle (EV) et la desexcitation vibrationnelle (dEV) de l'ion BeH+ et ses isotopomeres dans leurs quatre plus bas niveaux vibrationnels initiaux (X1Σ+, vi+ = 0, 1, 2, 3). Les donnees moleculaires recemment calculees par nos collaborateurs [Roos 2009] ont ete utilisees pour cal- culer les sections efficaces et taux de RD, EV et dEV en considerant les etats des trois symetries moleculaires de BeH (2Π, 2Σ+ et 2Δ). La dependence vibrationnelle [Niyonzima 2013] et l'effet isotopique sur les taux de processus collisionnels competitifs ont ete mis en evidence (Fig. V.7). Une comparaison avec les resultats theoriques de Roos et al. [Roos 2009] obtenus a l'aide de la methode des paquets d'ondes (Wave packets: WP) est effectuee. De cette comparaison, il ressort qu'il y a un bon accord entre les deux methodes aux energies intermediaires. Ainsi, ce travail de these est en partie une extension du travail precedent de [Roos 2009]. L'approche MQDT, capable de traiter completement les captures temporaires d'electrons dans les etats de Rydberg lies, ainsi que le couplage vibronique entre les voies d'ionisation, permet d'obtenir les premiers resultats (fiables) a basses energies [Niyonzima 2013]. Ces taux de processus collisionnels sont utiles dans la modelisation du plasma de bord des machines a fusion [Celiberto 2012]. D'autres parts, nous avons fourni une formulation analytique approximative des sections efficaces de RD, EV et dEV, utile pour la prediction et l'interpretation des resultats du calcul numerique. Elle nous permet de comprendre les differentes interactions intramoleculaires et la sensibilite des taux de reaction par rapport aux interactions dominantes. (auteur)
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Additional details
Additional titles
- Original title (French)
- Collisions reactives dans les gaz d'interet energetique
Publishing Information
- Imprint Pagination
- 150 p.
- Report number
- FRNC-TH--10215
INIS
- Country of Publication
- France
- Country of Input or Organization
- France
- INIS RN
- 49089313
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Thesis
- Descriptors DEI
- BERYLLIUM HYDRIDES; BORN-OPPENHEIMER APPROXIMATION; CROSS SECTIONS; DE-EXCITATION; ELECTRON CAPTURE; ELECTRON-MOLECULE COLLISIONS; HAMILTONIANS; IONIZATION; LIPPMANN-SCHWINGER EQUATION; MOLECULAR IONS; NUCLEAR REACTION YIELD; POTENTIAL ENERGY; RECOMBINATION; RYDBERG STATES; SCHROEDINGER EQUATION; VIBRATIONAL STATES; WAVE PACKETS
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; APPROXIMATIONS; BERYLLIUM COMPOUNDS; CALCULATION METHODS; CAPTURE; CHARGED PARTICLES; COLLISIONS; DIFFERENTIAL EQUATIONS; ELECTRON COLLISIONS; ENERGY; ENERGY LEVELS; ENERGY-LEVEL TRANSITIONS; EQUATIONS; EXCITED STATES; HYDRIDES; HYDROGEN COMPOUNDS; INTEGRAL EQUATIONS; IONS; MATHEMATICAL OPERATORS; MOLECULE COLLISIONS; PARTIAL DIFFERENTIAL EQUATIONS; QUANTUM OPERATORS; WAVE EQUATIONS; YIELDS
Optional Information
- Notes
- 156 refs.; Available from the INIS Liaison Officer for France, see the INIS website for current contact and E-mail addresses