PhD Australian National University
A fundamental goal of chemistry research is to understand how to control chemical reactions to most efficiently give desired products. The Coker Group uses and develops new theoretical and computational methods to explore how electronic and vibrational excitation of reactant molecules in different environments can influence the outcome of chemical reactions of these molecules. Because electronic and vibrational relaxation of excited reactants is fundamentally quantum mechanical in nature, the methods they use must accurately describe the transfer of energy between the classical environment and the quantal reactive system.
The various approximate methods the Coker Group has developed to address these types of phenomena have been used to study the influence of environment on excited state photo-chemical reaction dynamics of polyatomic molecules in liquids, solids, clusters, and in the gas phase. Now these methods are being extended to explore photo-chemistry in controllable confining environments such as zeolites. These studies explore the influence of these micro-reactor environments on excited state chemistry. Various other processes being explored with these methods include: the effects of finite temperature on proton transfer reactions in aqueous hydrochloric acid clusters important for atmospheric chemistry of ozone depletion, studies of non-adiabatic excited-state charge transfer reactions that enable computation of cross-sections useful in ionospheric modeling, the influence of non-adiabatic transitions on electronic transport in ionic liquids and polymeric materials, important for understanding the multi-scale phenomena of dielectric break-down, to studies of the ultra-fast excited state photo-physics of biological chromophores such as excited state di-radical ring opening of small nitrogen containing heterocyclic molecules.