Recent Trends in Quantum Chemical Calculations for Surface-Molecule Interacting Systems

Abstract

Recent trends in quantum chemical calculations for surface-molecule interacting systems are explained mainly by intro- ducing the theoretical studies of our group. This paper first compares the features of quantum chemical calculations based on the molecular orbital (MO) method and the density functional theory (DFT). Next, we illustrate both fundamental and advanced subjects on the modelling of the surface-molecule interacting systems: namely, a cluster model and a periodic model. A novel analytical technique of the quantum chemical calculations, that is, energy density analysis (EDA) is intro- duced by using several examples.