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Chemistry - Physical Chemistry | Modelling the Dissociation Dynamics and Threshold Photoelectron Spectra of Small Halogenated Molecules

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

Series: Springer Theses

Harvey, Jonelle

2014, XIII, 174 p. 63 illus., 39 illus. in color.

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  • Nominated as an outstanding Ph.D. thesis by the University of Birmingham, UK
  • Demonstrates the potential of high-resolution spectroscopy
  • Provides comprehensive details on the RRKM modelling program developed by Sztáray, Bodi and Baer, which can be used as a guide by other researchers new to the field
  • Offers a solid introduction to the types of systems one may encounter in the world of threshold photoelectron photoion coincidence spectroscopy

Jonelle Harvey’s thesis outlines two related experimental techniques which are utilised to investigate small halogenated molecules: threshold photoelectron spectroscopy and threshold photoelectron photoion coincidence techniques. All the experiments were conducted at the vacuum ultraviolet beamline of the Swiss Light Source, which is a synchrotron photon source offering easy tunability. In this thesis, three studies are presented which combine experimental and computational ab initio approaches. The first study involves the
fast dissociation of halogenated methanes in order to construct a self-consistent thermochemical network. The second study investigates the fragmentations of fluoroethenes from timebombs, which break apart very slowly but explosively, to fast dissociators. The third study uncovers how vital conical interactions underpin both the results of photoelectron spectra and dissociation patterns.The details included in this work are useful for researchers in the same field as well as those readers wishing to obtain a solid introduction into the types of systems encountered in threshold photoelectron photoion coincidence spectroscopy.

Content Level » Research

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

Related subjects » Atomic, Molecular, Optical & Plasma Physics - Physical Chemistry - Theoretical and Computational Chemistry

Table of contents 

Introduction.- Measuring the photoelectron signal.- The study of ionic dissociations.- Thermochemistry.- Experimental.- The synchrotron radiation source.- The endstation.- Capturing the electron signal.- The experimental results.- Theory.- Computational methods.- Modelling.- Fast dissociations of halogenated methanes: a thermochemical network.- Introduction.- Conclusions.- Photodissociation dynamics of four fluorinated ethenes: fast, slow, statistical and non-statistical reactions.- Introduction.- Results and Discussion.- Conclusions.- Threshold photoelectron spectra of four fluorinated ethenes from the ground electronic state to higher electronic states.- Introduction.- Results and Discussion.- Conclusions.- Conclusions and further work.- Conclusions.- Further work.- Beyond TPEPICO.- Appendices.

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