PdH^(n+)(n=1,2,3)分子离子的稳定性

Stability of PdH^(n+)(n=1,2,3) Molecular Ions

采用密度泛函理论中B3LYP方法,Pd原子和H原子分别使用相对论有效原子实势SDD和6-311++G基组对PdH+、PdH2+和PdH3+分子离子的势能曲线与稳定性进行计算研究,结果表明PdH+分子离子基态电子态为X1Σ,能稳定存在,势能函数可用Murrell-Sorbie函数表达,并首次计算得到相应的力常数与光谱数据;PdH2+分子离子基态为X2Σ,能稳定存在,势能函数不可用Murrell-Sorbie函数表达,PdH3+分子离子不能稳定存在.

The potential energy curves and stability of PdH^＋ , PdH2^＋ and PdH3 ^＋ have been calculated by density functional theory B3LYP method with relativistic effective core potential for Pd atom and 6-311 ＋ ＋ G＊ ＊ basis for H atom. PdH^＋ molecular ion can be stable with the ground state X^1∑ and its potential energy function has been expressed by Murrell-Sorbie function. The force constant and spectroscopic data have been derived for the first time. PdH^2＋ molecular ion can be stable with the ground state X^2∑ and its potential energy can not be expressed by Murrell-Sorbie analytic potential energy function. PdH^3 ＋ molecular ion can not be stable.