Progress in Quantum Chemistry Studies on Molecular Magnetism

本文概述了研究分子磁性的量子化学方法和研究进展.首先介绍分子磁性研究中的量子化学原理和所使用计算方法,总结了有代表性的自由基、自由基-金属配合物、桥联多核过渡金属配合物等分子磁性的研究情况,并对今后研究分子磁性的量子化学方法作了展望.The recent progress in quantum chemistry studies on molecular magnetism is outlined. The relative theoretical background on molecular magnetism is briefly introduced. Two convenient computational methods in quantum chemistry for theoretical studies on magnetic coupling interaction, i.e. Broken Symmetry Approach combined with Density Functional Theory and Post-HF method are reviewed. Theoretically investigated results for several typical magnetic molecular systems are enumerated. Finally, prospect of theoretical studies on molecular magnetism is presented.国家自然科学基金; 国家重点基础研究发展计划(973计划)SCI(E)中文核心期刊要目总览(PKU)中国科技核心期刊(ISTIC)中国科学引文数据库(CSCD)48753-7601