钇原子簇的量子化学从头计算

Ab Inito Quantum Chernical Calculations for Yttium Clusters

钇原子簇的量子化学从头计算廖代伟（化学系物理化学研究所）与镧系、锕元素同在ⅢＡ族的钇具有（Ｋｒ）４ｄ￣１５Ｓ￣２的电子构型。与大多数具有磁性的稀土族元素的离子不同。Ｙ￣（３＋）因没有不成对的电子而具有反磁性．Ｙ＿２Ｏ＿３是一种固体碱催化剂，可催化丁烯...

The low-lying states of Y_4 clusters for two possible structural models,name-ly,A_g with rhombus structure (D_2h)and ￣B_2 and ￣1A_1 with tetrahedron structure(C_(2v), werecomputed using complete active space multiconfiguration self-consistent field(CAS-MCSCF) fol-lowed by multireference configuration interaction(MRCI)calculations including d-electron corre-lations, The results indicated that the rhombus structure is more favorable structure in energythan tetrahedron structure.