| STUDY ON ELECTRONIC STRUCTURE AND BONDING OF CLUSTER COMPOUND Sc_7Cl_(10)C_2 |
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| 基金项目： | Project supported by NSFC |
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| 摘 要： | <正> The electronic structure and bonding of the cluster compound Sc7Cl10C2 have been studied by INDO method. In contract to the weak interaction between metal-metal in the compound Gd10Cl18C4, the bonding between metal atoms (Sc-Sc) in Sc7Cl10C2 is rather strong. The contribution of the orbitals 4s and 4p is larger than that of 3d to the Sc-Sc bond. In the cluster compound, besides Sc-Sc bonding, there are Sc -C and Sc -Cl bonds. The contribution of 3d is larger than that of 4s and 4p to the bond Sc-C. The contribution of 3d is slightly less than that of 4p and 4s to the bond Sc-Cl. Among the three kinds of bonds, the Sc-Cl bond is the weakest, the bond order of the Sc-Sc is close to that of the Sc-C.
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STUDY ON ELECTRONIC STRUCTURE AND BONDING OF CLUSTER COMPOUND Sc_7Cl_(10)C_2 |
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| Abstract: | The electronic structure and bonding of the cluster compound Sc7Cl10C2 have been studied by INDO method. In contract to the weak interaction between metal-metal in the compound Gd10Cl18C4, the bonding between metal atoms (Sc-Sc) in Sc7Cl10C2 is rather strong. The contribution of the orbitals 4s and 4p is larger than that of 3d to the Sc-Sc bond. In the cluster compound, besides Sc-Sc bonding, there are Sc -C and Sc -Cl bonds. The contribution of 3d is larger than that of 4s and 4p to the bond Sc-C. The contribution of 3d is slightly less than that of 4p and 4s to the bond Sc-Cl. Among the three kinds of bonds, the Sc-Cl bond is the weakest, the bond order of the Sc-Sc is close to that of the Sc-C. |
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