Citation: Song GAO, Le Min LI, Guang Xian XU. LOCALIZED INDO STUDY OF THE ELECTRONIC STRUCTURE OF Sc (Sc₆Cl₁₂Co)[J]. Chinese Chemical Letters, ;1991, 2(2): 171-174. shu

LOCALIZED INDO STUDY OF THE ELECTRONIC STRUCTURE OF Sc (Sc₆Cl₁₂Co)

Research Center of Rare Earth Chemistry, Peking University, Beijing 100871, P. R. China

Received Date: 15 October 1990

Spin-unrestricted localized INDO method was used to calculate the electronic structure of rare earth cluster Sc (Sc₆Cl₁₂Co). Based on the analysis of the composition of the molecular orbitals and bond orders, it was pointed out that the interstitial transition metal atom Co in the octahedral Sc skeleton forms strong covalent bond with six Sc atoms and the bonding of Sc-Cl is mainly ionic in character. There are nine valence molecular orbitals in the cluster.
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