Probing the dynamical response of organic molecules to intense laser pulses

  • Abigail Wardlow

Student thesis: Doctoral ThesisDoctor of Philosophy


We 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 AwardJul 2020
Original languageEnglish
Awarding Institution
  • Queen's University Belfast
SponsorsEngineering & Physical Sciences Research Council
SupervisorJason Greenwood (Supervisor), Daniel Dundas (Supervisor) & Jorge Kohanoff (Supervisor)

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