关键词: 环戊二烯 P, 化学键, 电子结构, 电荷转移, 原子簇

In this paper 18 four-nuclear bimetal cluster compounds formed from Ⅷ group elements and 16 heteronuclear cluster formed from Ⅷ-ⅥB group elements have been studied using DV-Xα method of quantum chemistry. Their chemical bond, electron transfer and density of state in energy are discussed. The calculated results show: there are 6 metallic skeleton orbitals in Ⅷ group tetrahedral compounds and 36 metallic electrons, in which 12 electrons are used to forming cluster skeleton orbitals and 24 electrons to forming coordinate bond with carbonyl (if it is no enough to 24, may replenish by some hydrogen-bridge electrons). For metal core of Ⅷ-ⅥB cluster, electron transfer is clearer from ⅥB metal to Ⅷ metal, because d orbital energy of Ⅷ atom is lower than ⅥB atom and ⅥB atom coordinates with cyclopentadienyl, which pushes charges from ⅥB atom toward the cluster one. In general total valence band of energy in heterometal cluster is more constract than monometal cluster, but its d orbital energy is more extensive than later.

Key words: CYCLOPENTADIENE P, CHEMICAL BONDS, ELECTRONIC STRUCTURE, CHARGE TRANSFER