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Molecular Structures and Relativistic Effective Core Potentials for the X5Σ- of PuO Molecule
Gao Tao1, Zhu Zhenghe1, Li Gan2, Sun Ying2, Wang Xiaolin2
1.Institute of Atomic and Molecule Physics, Sichuan University, Chengdu 610065;2.China Academy of Engineering Physics, Mianyang 621900
Abstract:
Three kinds of Relativistic Effective Core Potentials (RECP) with B3LYP, MP2 and HF methods have been used to work out the structures for the ground state of PuO molecule, whose equilibrium nuclear distances, disassociation energies, spectral constants and harmonic frequencies have been obtained. The ab initio energy data of PuO have been least-square-fitted to the Murrell-Sorbie potential energy function, from which the corresponding spectral constants, the second, third and forth forcec on stants have been derived. The results indicate that SDDRECP with B3LYP method could give the best calculations in agreement with the experimental results. The charge populations, spindensities and dipole moments of PuO molecule to the different RECP sand calculation levels have also been tabled out.
Key words:  PuO, Density functional theory, Potential energy functions, Relativistic effective core potential
FundProject:
PuO的基态分子结构与相对论有效原子实势
高涛*1, 朱正和1, 李赣2, 孙颖2, 汪小琳2
1.四川大学(西区)原子与分子物理所,成都,610065;2.中国工程物理研究院,绵阳919信箱71分箱,绵阳,621900
摘要:
用Pu的三种不同相对论有效原子实势(RECP)和密度泛函(B3LYP)、 HF、 MP2方法对PuO基态X5Σ-的分子结构、势能函数进行了计算,得到了相应的平衡几何构型和谐振频率.采用最小二乘法拟合得到了PuO分子的Murrell-Sorbie 势能函数,在此基础上推导出光谱数据和力常数并与实验值做对比,结果表明,在三种RECP有效势中,对于平衡结构和离解能De的计算, 60个中心电子的SDD/B3LYP给出的结果较好.而力常数f2、 f3和f4,以及光谱数据,则14个价电子的1987RECP/MP2的结果优于其它有效势和计算方法.计算还给出了相应的电荷布居、自旋密度、电偶极矩和能量特征.
关键词:  PuO  密度泛函  势能函数  相对论有效原子实势(RECP)
DOI:10.1088/1674-0068/17/5/554-560
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