PuH和PuH2的分子结构与分子光谱
Molecular Structures and Spectrum for PuH and PuH2 Molecules
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摘要: 采用密度泛函B3LYP方法计算给出了系元素Pu的氢化物PuH(X8Σ-)基态分子结构与光谱数据 ,以及Murrell sorbie势能函数 .对于PuH2 分子的计算表明 ,其基态为C2v结构 ,电子状态为X7B1,计算同时也给出了平衡结构和光谱数据 ,并拟合得到其全空间多体展式解析势能函数.The molecular structure and spectrum for plutonium hydrides PuH and PuH 2 have been worked out with the B3LYP/SDD method. The Murrel- Sorbie function for PuH and Many Body expanded potential energy function are als o fitted to the calculations.Abstract: The molecular structure and spectrum for plutonium hydrides PuH and PuH 2 have been worked out with the B3LYP/SDD method. The Murrel- Sorbie function for PuH and Many Body expanded potential energy function are als o fitted to the calculations.
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