PdY^(n±)(n=0,1,2,3)分子离子的结构与稳定性

Structure and Stability of PdY^(n±)(n=0,1,2,3) Molecular Ions

在Pd和Y原子相对论有效原子实势和基函数SDD下,使用密度泛函理论B3LYP方法对PdYn±(n=0,1,2,3)分子离子的势能曲线与稳定性进行计算研究,结果表明,PdY分子和PdY-,PdY2-,PdY3-与PdY+分子离子的基态电子状态分别为X2∑、X1∑、X2∑、X1∑、X1∑,能稳定存在,势能函数可用Murrell-Sorbie函数表达,并计算得到相应的力常数与光谱数据;PdY2+和PdY3+分子离子的基态分别为X2∑和X1∑,是亚稳定态,PdY3+分子离子的三重态是排斥态,不能稳定存在.

The potential energy curves and stability of PdY^n±（n=0, 1, 2. 3） were calculated using density functional theory B3LYP method with relativistic effective core potential and SDD basis for Pd and Y atoms. PdY molecular, PdY^-, PdY^2-, PdY^3-, and PdY^＋ molecular ions could be stable with the ground states X^2∑、X^1∑2、X^2∑、X^1∑、X^1∑, respectively. Their Murrell-Sorbie analytic potential energy functions were derived to be fitted with ab initio data, and force constants and spectroscopic data were derived. PdY^2＋ and PdY^3＋ molecular ions could be metastable with the ground states X^2∑ and X^1∑, PdY^3＋ molecular ion could not be stable with a repulsive character.