Spin-unrestricted localized INDO method was used to calculate the electronic structure of rare earth cluster Sc(Sc_6Cl_(12)Co).Based on the analysis of the composition of the molecular orbitals and bond orders,it was ...Spin-unrestricted localized INDO method was used to calculate the electronic structure of rare earth cluster Sc(Sc_6Cl_(12)Co).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.展开更多
文摘Spin-unrestricted localized INDO method was used to calculate the electronic structure of rare earth cluster Sc(Sc_6Cl_(12)Co).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.
