AbstractWe probe the dynamical response of organic molecules to intense laser pulses using a mixed quantum-classical approach in which the electrons are described using time dependent density functional theory while the ions move classically. We begin by laying out the theory behind the work including an explanation of the calculations. Then we look at the interaction of benzene with both circularly- and linearly-polarised infra-red laser pulses. The effect of allowing the ions to move is investigated as is the effect of including self-interaction corrections to the exchange-correlation functional. We then move on to study ionization of acetylene by vacuum ultra-violet (VUV) laser pulses.
We focus on orientation effects with the molecule in parallel and perpendicular orientation to the laser and investigate tuning the laser to drive excitation. Our final set of results looks at methyl oxirane (a chiral molecule). We investigate the difference in the response of the enantiomers to left- and right-circularly polarized light.
|Date of Award||Jul 2020|
|Sponsors||Engineering & Physical Sciences Research Council|
|Supervisor||Jason Greenwood (Supervisor), Daniel Dundas (Supervisor) & Jorge Kohanoff (Supervisor)|