Degree Name

Master of Science


Department of Chemistry


The aim of this work is to determine the coir^utationally optimal route to the reliable first principles evaluation of the electronic structure parameters for transition metal complexes by molecular orbital theory. Three hexafluoride cornplexes have been studied as test systems. This thesis has examined experimental techniques which probe electronic structure, and hence may provide data for comparison with theory. We have also discussed theoretical investigations of electronic structure including, of course, our results in relation to previous studies. We have investigated three different matrix element methods of various levels of sophistication with the aim of establishing the minimum acceptable computational effort required to describe them within a given basis set.