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Theoretical Studies of Electronic Structure of Metal Clusters

金属团簇电子结构的理论研究

基本信息

批准号：
05453024
负责人：
IWATA Suehiro
金额：
$ 4.8万
依托单位：
OKAZAKI NATIONAL RESEARCH INSTITUTES (1994)Keio University (1993)
依托单位国家：
日本
项目类别：
Grant-in-Aid for General Scientific Research (B)
财政年份：
1993
资助国家：
日本
起止时间：
1993 至 1994
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-05453024/
关键词：
metal cluster many-electron theory photoelectron spectroscopy water cluster reacton in clusters 励起状態

项目摘要

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.

1)金属团簇中的电子结构与大块金属和有序分子的电子结构有很大的不同。我们试图从分子轨道的角度发展小金属团簇的多电子理论。2)为分析庆应义塾大学Kaya课题组的实验结果，采用反相MO方法研究了AlnSm、AlnNa、SinNa、SinCm等二元团簇及其阳离子、阴离子的几何结构和电子结构。成功地分析了光电子能谱的尺寸依赖性。3)用从头算MO方法研究了2、3族原子（离子）与水团簇的配合物及其反应。计算了反应的平衡常数，并与分子科学研究所Fuke课题组报道的飞行时间（TOF）光谱中的实验质量分布进行了比较。在B+与水团簇的反应中发现了一种特殊的团簇内反应。4)用从头算MO方法研究了苯酚和水团簇的氢键配合物。通过理论红外吸收光谱与实验红外离子浸渍光谱的比较，确定了含水小于5个的配合物的结构。并与纯水团簇的光谱进行了系统的比较，阐明了水中团簇的振动运动特征。