Theoretical work on chemical reactions of molecular aggregates

1)金属表面和催化活性的从头算分子轨道计算。用密度泛函理论解释了氧分子在硅氧化物(Kobyayshi)负载的二氧化钛催化剂上的吸附机理。用Kabuki提出的环境势计算了铜团簇的电子态。与实验的一致性非常好(Tatewaki)2)水溶液中反应和质子转移的动态模拟：发展了成对近似方法来计算分子模拟的势(Kitaura)。在水中动力学方面，考察了势能面的特征，阐明了结构变化中的非统计特征(Ohmine)。3)寻找计算聚合物网络电子结构的最佳模型。将延伸法与MOPAC程序相结合，对聚乙烯、聚乙炔进行了结构优化(Imamura)。起源于冠环的一系列苯环网络的电子态很快地收敛到无限大的石墨网络(Hosoya)。

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).