Molecular Orbital Theory of Molecules and Extended Structures

在这个项目中，理论和计算 化学系物理化学专业，教授 霍夫曼将进行分子轨道计算， 有机、无机和无机材料中的电子结构和键合 有机金属离散分子和一个，两个和三个- 维扩展数组。 结构、导电性、磁性和 Tl（I）-Tl（I）金属上惰性气体覆盖层的其他性质 表面，四磷配合物，钴汞簇， 聚合物，高压LiGe同素异形体，NbSe一维 链，碳化物中的键合，固体中的O-O键形成 状态，Zintl概念的限制，以及富含电子和 将研究固体中的贫电子多中心键合。

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.