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R-matrix calculations of electron-molecule collisions: flexible implementation and practice

Brigg, Will; (2018) R-matrix calculations of electron-molecule collisions: flexible implementation and practice. Doctoral thesis (Ph.D), UCL (University College London). Green open access

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Abstract

This thesis uses the UK computational implementation of the R-matrix method to calculate ab initio electron scattering cross sections from methane, paying special attention to several different models. The relative rates of convergence, and the reproduction of several key physical properties for each are examined, with the aim of producing a single unified model - in this case specifically for methane, but the practices should theoretically hold for other molecules too. The models specifically look at the inclusion of different classes of electronic configurations, and examine their behaviour with respect to variation of their defining characteristics. The various properties replicated by this unified model all converge towards the accepted values, however for some properties the convergence is slow, meaning that a calculation large enough to give the desired results would still be impractical at this point. Also included are descriptions of additions and advances to the Quantemol-N software package, worked on as part of the CASE studentship, and several related extensions, aimed at significantly decreasing the difficulty of utilising the UKRMol suite. The descriptions of these extensions include several example results of other small hydrocarbons, including photoionization cross sections of hydrogen and nitrogen diamers, and methane; photodetachment of the CN− and C2H− anions; total cross sections and eigenphase sums for electron-molecule scattering with water, 1-propanol (CH3CH2CH2OH), and carbonyl sulfide (OCS); and finally various cross sections including dissociative electron attachment for Indium(I) Iodide are included.

Type: Thesis (Doctoral)
Qualification: Ph.D
Title: R-matrix calculations of electron-molecule collisions: flexible implementation and practice
Event: UCL (University College London)
Open access status: An open access version is available from UCL Discovery
Language: English
Additional information: Third party copyright material has been removed from ethesis.
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/10045530
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