KOBAYASHI Hisayoshi Kurashiki Art and Science University, Industrial Science, Professor, 産業科学技術部, 教授 (40128690)
KITAURA Kazuo Osaka Municipal University, Geneal Sciene, Professor, 総合科学部, 教授 (30132723)
OHMINE Iwao Nagoya University, Chemistry, Professor, 理学部, 教授 (60146719)
TATEWAKI Hiroshi Nagoya City University, Computer Center, Professor, 計算センター, 教授 (20002115)
IMAMURA Akira Hiroshima University, Chemistry, Professor, 理学部, 教授 (70076991)
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).