量子化学在金属配合物中的应用进展

Application and Progress of Quantum Chemistry in Metal Complexes

量子化学的发展经历了价键理论、分子轨道理论和密度泛函理论等的发展,并最终产生了量子化学Gunssian程序。金属配合物在工业、医药和生物学等方面的应用日益广泛,而量子化学理论与方法为其研究提供了有力的计算工具。文章综述了量子化学在研究金属配合物分子结构、稳定性、分子磁性、分子轨道等方面的应用及其研究进展。

The development of quantum chemistry has experienced valence bond theory, molecular orbital theory and density functional theory, and ultimately resulted in quantum chemistry Gunssian program. Applications of metal complexes in the industrial, medical and biological are more and more extensive, as theory and methods of quantum chemistry provide a powerful calculation tool for their study. The paper summarized the quantum chemistry to the study of complex molecular structure, stability, molecular magnetism, molecular orbital and other applications and research.