【摘要】 在相对论有效原子实势(RECP)近似和密度泛函(B3LYP)方法基础上,对氢化物PdH2、YH2和PdYH2分子的结构进行了优化,得到PdH2和YH2分子基态为C2V构型,电子态分别为X1A1和X2A1,PdYH2分子基电子态为X2A′,属CS构型.PdH2、YH2和PdYH2分子基态离解能分别为0.5537、0.9066和1.0302eV.最后计算了分子最高占据轨道与最低空轨道之间的能级间隙,分析了分子的化学活性.更多还原

【Abstract】 Density functional （B3LYP） method and relativistic effective core potential （RECP） have been used to optimize the molecular structures of PdH₂, YH₂ and PdYH₂ in Gaussian 98 program. Results show that the ground states for PdH₂ and YH₂ belong to C_2V, and they are X¹A₁ and X²A₁ respectively. The ground state for PdYH₂ is X²A′, belongs to C_s. The reasonable dissociation energies of ground states for PdH₂, YH₂ and PdYH₂ are 0.553 7, 0.906 6 and 1.030 2 eV, respectively. Finally, the HOMO-LUMO gap and the molecular chemical activity are also investigated.更多还原