【摘要】 在Pu原子的相对论有效原子实势下 ,用密度泛函B3LYP方法计算得到Pu+ 4 分子离子的 6种稳定的几何构型。计算表明Pu+ 4 的Td 构型不能稳定存在 ,详细讨论了Td 构型的Jahn Teller效应 ,讨论结果显示它们的各种畸变方式都符合群的分解原理 ,从而证明Pu+ 4 分子离子的Td 构型的Jahn Teller效应非常明显。D4h构型也存在Jahn Teller效应更多还原

【Abstract】 Six stable geometrical configurations of electronic states for Pu + 4 are found using the density functional method B3LYP with relativistic effective core potentials. The Jahn Teller distortions from the configurations Pu + 4( T d ) and Pu + 4 ( D 4h ) exist. The analysis of the relationships among these various geometrical configurations, based on the Jahn Teller effect,vibronic interaction and the resolution of group representations, is in agreement with the calculated results. The most stable electronic state of Pu + 4 is of the planar C 2v configuration.更多还原