Molecular Orbital Theory of Molecules and Extended Structures

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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.