Theoretical work on chemical reactions of molecular aggregates

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1) Ab initio molecular orbital calculation of the metal surface and catalytic activity. Density-functional theory was used for clarifying the adsorption mechanism of oxygen molecules onto the titan oxide catalysis held by silicon oxide (Kobyayshi). The electronic states of copper clusters wee calculated with the environmental potential developed by Kabuki. Agreement with the experiment was faily well (Tatewaki).2) Dynamic simulation of reactions in aqueous solutions and proton transfer : Pair-approximation method was developed for calculating the potential of molecular simulations (Kitaura). On dynamics in water, the characteristic features of potential enegy surfaces were examined and non-statistical character in the structual change was clarified (Ohmine).3) Search of best models for calculating the electronic structure of polymer networks. By combining the elongation method with MOPAC progam package structure optimization of polyethylene, polyacetylene were performed (Imamura). The electronic states of the series of the benzenoid torus networks originating from the coronene torus were shown to converge quite rapidly to that of infinitely large graphite network (Hosoya).