Theoretical Studies of Electronic Structure of Metal Clusters

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1) Electronic structure in metal clusters is very different from those of bulk metal and of ordinal molecules. We try to develop the many-electron theory for small metal clusters from molecular orbital stand point.2) To analyze the experimental findings by Kaya's group in Keio University, the geometric and electronic structures of the binary clusters such as AlnSm, AlnNa, SinNa, SinCm, and their cations and anions are studied with ab intio MO methods. The size dependence of photoelectron spectra are successfully analyzed.3) The complexes and their reactions of groups 2 and 3 atoms (ions) with water clusters are studied with ab initio MO methods. The equilibrium constants of the reactions are evaluated and are compared with the experimental mass distribution in the time of flight (TOF) spectra reported by Fuke's group in Institute for Molecular Science. A peculiar intra-cluster reactions are found in the reaction of B+ with water clusters.4) The hydrogen boding complexes of phenol and water clusters are studied with ab initio MO methods. By comparing the theoretical infra-red (IR) absorption spectra with the experimental IR-ion dip spectra, the structures of the complexes are determined for the complexes with less than five waters. The spectra are systematical compared with those of pure water clusters, and the characteristics of the vibrational motion of in water clusters are elucidated.