Molecular Orbital Theory of Molecules and Extended Structures

在化学系理论和计算物理化学计划的这个项目中，霍夫曼教授将进行分子轨道计算，以探索有机、无机和有机金属离散分子以及一维、二维和三维扩展阵列中的电子结构和成键。Tl(I)-Tl(I)的结构、导电性、磁性和其他性质，金属表面的稀有气体覆盖层，四磷络合物，Co-Hg团簇和聚合物，高压Lige同素异形体，NbSe一维链，碳化物中的键，固体中O-O键的形成，Zintl概念的局限性，并对固体中富电子和贫电子的多中心成键进行了研究。

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.