Nuclear Dynamics in the Molecular Convergent Close-Coupling Method
Theoretical and computational modelling of collisions between electrons and the hydrogen molecule (H2) as well as its five isotopologues has been conducted. The technique applied is the molecular convergent close-coupling (MCCC) method, with a particular focus on the treatment of nuclear dynamics in...
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| Format: | Thesis |
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Curtin University
2021
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| Online Access: | http://hdl.handle.net/20.500.11937/87913 |
| Summary: | Theoretical and computational modelling of collisions between electrons and the hydrogen molecule (H2) as well as its five isotopologues has been conducted. The technique applied is the molecular convergent close-coupling (MCCC) method, with a particular focus on the treatment of nuclear dynamics in the MCCC calculations. Cross sections for over 60,000 vibrationally-resolved transitions have been calculated within the adiabatic-nuclei approximation, and a new vibrational-electronic close-coupling method has been developed to study resonant electron-molecule collisions. |
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