Molecular Orbital Theory of Molecules and Extended Structures

在化学学部理论与计算物理化学专业的这个项目中，Hoffmann教授将进行分子轨道计算，以探测有机、无机和有机金属离散分子和一、二、和三维扩展阵列。Tl(I)-Tl(I)的结构、导电性、磁性和其他性质、金属表面的惰性气体覆盖层、四磷配合物、Co-Hg团簇和聚合物、高压LiGe同素异形体、NbSe一维链、碳化物中的成键、固态中O-O键的形成、Zintl概念的极限、并对固体中富电子和贫电子的多中心键进行了研究。

In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Professor Hoffmann will carry out molecular orbital calculations to probe the electronic structure and bonding in organic, inorganic, and organometallic discrete molecules and one-, two-, and three- dimensional extended arrays. The structure, electrical conductivity, magnetism, and other properties of Tl(I)-Tl(I), noble gas overlayers on metal surfaces, tetraphosphorus complexes, Co-Hg clusters and polymers, high pressure LiGe allotropes, NbSe one-dimensional chains, bonding in carbides, O-O bond formation in the solid state, the limits of the Zintl concept, and electron-rich and electron-poor multicenter bonding in the solid will be studied.