摘要
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。
REN Jie CHEN Zhi-Da * (State Key Laboratory of Rare Earth Ma terials Chemistry and Applications, College of Chemistry and Molecular Engineering,Peking University,Beijing100 ￡?￡*￡±￡(c)The recent progress in quantum chemi stry studies on molecular magnetism is outlined￡(r)The relative theoretic al background on molecular magnetism i s br iefly introduced￡(r)Two convenien t computational methods in quantum chemistry for theoretical studies o n magnetic coupling interaction￡?i￡(r)e￡(r)Broken Symmetry Ap proach combined with Density Functional Theory and Post-HF method are reviewed ￡(r)Theoretically investigated results for several typical magnetic molecular syst ems are enum erated￡(r)Finally,prospect of theore tical studies on molecular magn etis m is presented.
出处
《无机化学学报》
SCIE
CAS
CSCD
北大核心
2002年第8期753-760,共8页
Chinese Journal of Inorganic Chemistry
基金
国家自然科学基金资助项目(No.29831010
20023005)
国家重点基础研究发展规划基金资助课题(No.G1998061305)
