Development and application of QM/MM methods to study the solvation effects and surfaces

摘要

The dissertation consists of the development and application of QM/MM methods to study the solvation effects and surfaces. The dissertation illustrates the methodology of the interface of the EFP method with the configuration interaction with single excitations (CIS) method to study solvent effects in excited states. The solvation effects have been studied on the adiabatic electron affinity of the hydroxyl radical in aqueous solution and in micro-solvated clusters using a QM/EFP method. A hybrid QM/MM embedded cluster model (SIMOMM) has been implemented to study the etching and diffusion of atomic oxygen on a reconstructed Si(100)-2X1 surface. The potential energy surface and activation energy barriers for the etching and the diffusion process have been calculated using highly correlated levels of theory. The application of the QM/EFP method has also been elucidated towards the understanding of the aqueous ionization potential of Na atom.