双核锰化合物的定域分子轨道研究

Studies on Localized Molecular Orbitals for Compounds of Mn Dimer

利用ＩＮＤＯ和Ｅｄｍｉｓｔｏｎ－Ｒｕｅｄｅｎｂｅｒｇ定域化方法，计算了Ｍｎ_２（μ－Ｃｌ）_２（ＣＯ）_８和Ｍｎ_２（ＣＯ）_（１０）的正则和定域分子轨道，给出了它们的成键图象，讨论了Ｍｎ－Ｍｎ原子间相互作用以及不同方式配位的ＣＯ化学键和几何结构的关系。

The canonical and localized molecular orbitals of Mn_2( μ-Cl)_2(CO)_8 and Mn_2(CO)_(10) have been calculated by using the UHF INDO semiempirical method and via the Edmiston-Ruedenberg localization method.The electronical configuration,geometry struc ture and chemical bonding properties as well as the relationship between them are discussed.