摘要
用相对论有效原子实势 (RECP)和密度泛函 (B3LYP)方法对Pu2 分子的结构进行了优化 ,对较高多重性优化得到两个平衡结构 ,并用Murrell Sorbie函数导出了基态两种结构的势能函数和光谱数据。
Density functional (B3LYP)method with Relativistic Effective Core Potential(RECP) has been used to optimize the structures of Pu 2 molecule, from which it is found that there are two equilibrium structures for higher Multiplicity of Pu 2 molecule. And their M-S potential energy function and spectral data have been derived for the first time.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2000年第3期411-415,共5页
Journal of Atomic and Molecular Physics
关键词
势能函数
钚分子
结构
Pu 2
potential energy function
