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Title: Beryllium mono-hydride : electron collision and spectroscopic modelling for fusion plasmas
Author: Darby-Lewis, Daniel Malcolm
ISNI:       0000 0004 8500 1888
Awarding Body: UCL (University College London)
Current Institution: University College London (University of London)
Date of Award: 2019
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This thesis presents high level theoretical data for beryllium mono-hydride, including electron collisional data and a theoretical spectral model for the isotopologues BeH, BeD and BeT in the visible and infrared. The R-matrix method is used to perform high-level calculations of electron collisions with beryllium mono-hydride at its equilibrium geometry with a particular emphasis on electron impact electronic excitation. The calculations were performed using (1) the UKRMol suite which relies on the use of Gaussian type orbitals (GTOs) to represent the continuum and (2) using the new UKRMol+ suite which allows the inclusion of B-spline type orbitals in the basis for the continuum. The final close-coupling scattering models used the UKRMol+ code and a frozen core, valence full configuration interaction, method based on a diffuse GTO atomic basis set. These calculation are also reproduced over a range of internuclear separation to produce geometry dependent scattering quantities. A theoretical model for the isotopologues of beryllium monohydride, BeH, BeD and BeT, A 2Π to X 2Σ+ visible and X 2Σ+ to X 2Σ+ infrared rovibronic spectra is also produced. From transition energies and Einstein coefficients, accurate assigned synthetic spectra for BeH and its isotopologues are obtained at given rotational and vibrational temperatures. The BeH spectrum is compared with a high resolution hollow-cathode lamp spectrum and the BeD spectrum with high resolution spectra from JET giving effective vibrational and rotational temperatures. Both the R-matrix and spectral modelling results are combined to produce vibrationally averaged electron scattering results.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available