Modelling the Dissociation Dynamics and Threshold Photoelectron Spectra of Small Halogenated Molecules

1. Front Matter

   Pages i-xiii

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2. Introduction and Background Information

   • Jonelle Harvey

   Pages 1-29

3. Experimental

   • Jonelle Harvey

   Pages 31-40

4. Theory

   • Jonelle Harvey

   Pages 41-56

5. Fast Dissociations of Halogenated Methanes: A Thermochemical Network

   • Jonelle Harvey

   Pages 57-80

6. Photodissociation Dynamics of Four Fluorinated Ethenes: Fast, Slow, Statistical and Non-statistical Reactions

   • Jonelle Harvey

   Pages 81-109

7. Threshold Photoelectron Spectra of Four Fluorinated Ethenes from the Ground Electronic State to Higher Electronic States

   • Jonelle Harvey

   Pages 111-142

8. Conclusions and Further Work

   • Jonelle Harvey

   Pages 143-150

9. Back Matter

   Pages 151-174

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Jonelle Harvey's book outlines two related experimental techniques, threshold photoelectron spectroscopy and threshold photoelectron photoion coincidence techniques, which are utilised to investigate small halogenated molecules. All the experiments were conducted at the vacuum ultraviolet beamline of the Swiss Light Source, a synchrotron photon source, which has the advantage over popular laser photon-sources of extreme ease of tunability. Three studies are presented which combine experimental and computational ab initio approaches: studying the fast dissociations of halogenated methanes in order to construct a self-consistent thermochemical network; investigating the fragmentations of fluoroethenes from timebombs, which break apart very slowly but explosively, to fast dissociators; and uncovering how vital conical interactions underpin both the results of photoelectron spectra and dissociation patterns. The details included in this thesis are useful for researchers working in the same field and those readers wishing to obtain a solid introduction into the types of systems encountered in threshold photoelectron photoion coincidence spectroscopy.

• Ab Initio
• Conical Intersections
• Dissociation Rates
• Non-statistical Dissociation
• RRKM Modelling
• Statistical Dissociation
• Threshold Photoelectron Photoion Coincidence
• Threshold Photoelectron Spectroscopy
• Vacuum Ultraviolet Synchrotron Radiation

• School of Chemistry, University of Birmingham, Birmingham, United Kingdom

  Jonelle Harvey

Jonelle Harvey completed her PhD in 2013. This was a joint project between the University of Birmingham and the Paul Scherrer Institut, Switzerland. She is now a research fellow of the University of Birmingham and is engaged in another successful collaboration with the Paul Scherrer Institute.

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