Models for Bridged Mixed - Valence Systems

在化学学部理论与计算物理化学专业的这个项目中，Ondrechen教授将测试钌的桥价二聚体和过渡金属体系的反键配合物的模型。红外频率和拉曼频率在克鲁茨-陶伯离子中的接近重合用电子-电子排斥和杂化项来处理。该模型将扩展到聚合物一维链和二维网，并测试混合项是否会产生一种新的纯电子超导机制。具有二聚体桥的系统模型将用于研究金属离子与共轭桥接配体之间的π键和背键相互作用的配合物。

In this project in the Theoretical and Computational Physical Chemistry Program of the Chemistry Division, Prof. Ondrechen will test models for bridged-valence dimers of ruthenium and back-bonded complexes of transition metal systems. The near-coincidence of infrared and Raman frequencies in the Creutz-Taube ion is treated with inclusion of electron-electron repulsion and hybrid terms. The model will be extended to polymeric one-dimensional chains and two-dimensional nets, and tested to see if the hybrid terms give rise to a novel purely electronic mechanism for superconductivity. A model for systems with dimeric bridges will be used to study complexes with both pi-bonding and back-bonding interactions between the metal ion and a conjugated bridging ligand.