Density functional method (B3LYP) has been used to optimize the possible structures of PdY and PdYH molecules by contracted valence basis set (SDD) for Pd and Y atoms and the 6-311++G** basis set for H atom.

• 用密度泛函理论的B3LYP 方法； 对钯和钇原子采用SDD 收缩价基函数； 氢原子采用6-311++G**全电子基函数； 对PdY 和PdYH 体系的结构进行优化.