Nuclear Dynamics in the Molecular Convergent Close-Coupling Method

Scarlett, Liam

Scarlett L 2021.pdf (12.18Mb)

Access Status

Open access

Authors

Scarlett, Liam

Date

2021

Supervisor

Dmitry Fursa

Igor Bray

Type

Thesis

Award

PhD

Metadata

Show full item record

Faculty

Science and Engineering

School

School of Electrical Engineering, Computing and Mathematical Sciences

URI

http://hdl.handle.net/20.500.11937/87913

Collection

Curtin Theses

Abstract

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.