The weakly bound 5-fluoro-meta-xylene-ammonia, 3-fluoro-ortho-xylene-ammonia and pyrimidine-ammonia binary van der Waals complexes are each studied in the first excited singlet state (SI) with resonant two-photon ionisation spectroscopy (R2PI) and in both the ground (So) and first excited singlet state (S I) with high level ab initio calculations conducted at the RlCC2 / def2- TZVPP level of theory. Each study attempts to elucidate the most stable complex binding geometry from a set of potential conformers found in geometry optimisations. This is achieved through a consideration of the computed zero point binding energies and comparison between R2PI spectral characteristics and parameters predicted computationally for each of the candidate geometries. In each case the analysis includes considerations of computed vibrational frequencies and subsequent multidimensional Franck Condon simulations for each potential conformer.
| Identifer | oai:union.ndltd.org:bl.uk/oai:ethos.bl.uk:583266 |
| Date | January 2012 |
| Creators | Gosling, Matthew Peter |
| Publisher | University of York |
| Source Sets | Ethos UK |
| Detected Language | English |
| Type | Electronic Thesis or Dissertation |
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