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用INDO法研究了六硝酸合钕阴离子的电子结构。钕和硝酸根的化学键具有96％的共价性。钕的5d轨道对成键贡献最大,4f轨道对成键没有贡献。在配位体向中心原子提供的12个向心的群轨道中,有3个是配位的氧原子的2p轨道构成的非键占据轨道,从而验证了高配位数时络合物电子结构的定性规则,即与中心原子轨道无法匹配的配位体群轨道构成非键轨道。
The electronic structure of neutron hexanitrate anion was studied by INDO method. The chemical bonds of neodymium and nitrate are 96% covalent. Neodymium 5d orbit the greatest contribution to the bond, 4f orbit does not contribute to the bond. Among the 12 centripetal group orbital provided by the ligand to the central atom, three are non-key occupying orbits of the 2p orbital of coordinated oxygen atoms, thus verifying that the complex electron structure The qualitative rules, that is with the central atomic orbitals can not match the ligand group orbit to form non-key orbitals.