钚氢化物(PuH_(n(1-4)))的分子结构和振动光谱研究

The structural and spectroscopic properties for PuH_(n(1-4)) molecules

用密度泛函(B3LYP)方法,Pu原子采用相对论有效原子实势(RECP),H原子采用6-31g,基组优化了PuH,PuH2,PuH3,PuH4.的分子结构,得到了相应的平衡几何构型,并计算了红外振动频率(IR),mulliken布局.结果表明,PuH分子基态为8SG的C∞v,PuH2,分子基态为7B2的C2v结构,PuH3的基态结构为6A′的Cs,而不是C3V,这可能是Jahn-Teller效应的结果.PuH4结构不仅存在着稳定的基态结构C2v,其电子状态为5A1,还存在两个亚稳态结构D2d和Td.

The equilibrium structures,mulliken population and vibrational spectrum of PuHn（2-4） molecules are systematically investiged using the density functional theory with the methods of B3LYP of density functional theory（DFT）.The results show that the ground state of PuH is C∞v with the electronic state 8SG;The ground state of PuH2 is C2v with the electronic state 7B2;But as for PuH3,the ground state is CS with the electronic state 6A′,that may be the Jahn-Teller effect.The most stable structure of PuH4 is C2v with the electronic state 5A1.There is also another stable structure of PuH4 with the structure of D2d and Td.