摘要
用相对论有效原子实势 (RECP)和密度泛函 (B3LYP SDD)方法研究了UH ,UH2 基态和低激发态的结构和势能函数 ,导出了分子的光谱数据 .结果表明 ,UH和UH2 的基电子状态分别为X4 Π和X3A2 ,离解能分别为 2 .886eV和5 .2 4 9eV ,UH2 具有C2v对称性 ,得到了UH和UH2 的几个不同的低激发态的结构与光谱数据 .应用多体项展式理论以及数字拟合方法 ,计算得到了UH分子和基态UH2 三原子分子的分析势能函数 ,该函数正确反映了UH和UH2分子的结构特征 ,可用于研究UHH的微观反应动力学 .
Density functional (B3LYP) method with Relativistic Effective Core Potential (RECP) have been used to optimize the structures and to calculate the potential energy function both for the ground and excited states of UH and UH2 molecules. Results show that the ground state of UH and UH2 molecules are (XII)-I-4 and X(3)A(2), which belongs to C2v symmetry, and the disassociation energies are 2.886 eV and 5.249ev respectively, and the spectral data of UH and UH2 have also been derived both for the ground and excited state. The potential energy functions of UH and UH2 have been derived based on normal equation fitting method and the many-body expansion theory. The information is useful to mechanism analysis of the aging effect of the hydrogen storage material.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2001年第10期1896-1901,共6页
Acta Physica Sinica
基金
中国工程物理研究院重点基金 (批准号 :1999Z0 5 0 5 )~~
