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Ab initio Quantum Chemical Calculation for Actinide Dimers
Wang Hongyan,Zhu Zhenghe,Meng Daqiao,Zhang Wanxiang,Liu Xiaoya
Author NameAffiliation
Wang Hongyan Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 
Zhu Zhenghe Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 
Meng Daqiao China Academy of Engineering Physics, Mianyang 621900 
Zhang Wanxiang China Academy of Engineering Physics, Mianyang 621900 
Liu Xiaoya China Academy of Engineering Physics, Mianyang 621900 
Abstract:
Using the B3LYP method with the relativistic effective core potential and contract valence electron basis set [5s4p3d4f]/[3s3p2d2f] for U and Pu atom, the present work optimized the structure of U2and Pu2dimers. Their long-bond-length and short-bond-length are found, which are 0.38965 nm, 0.29927 nm for U2and 0.45375 nm, 0.35202 nm for Pu2respectively, then the corresponding potential energy curves are calculated. For the ground states and the lowest energy excited states of U2and Pu2, their force constants, spectroscopic data and dissociation energies are obtained for the first time.
Key words:  U2  Pu2  Potential energy function  Dissociation energy
FundProject:国家工程物理研究院科学基金资助项目
锕系双原子分子的从头算研究
王红艳,朱正和,蒙大桥,张万箱,刘晓亚
摘要:
用相对论有效原子实势(RECP)和密度泛函方法(B3LYP),采用U和Pu原子的紧缩价基集合[5s4p3d4f]/[3s3p2d2f],优化了U2和Pu2分子的平衡结构,得到它们的长键长(LBL)和短键长(SBL)分别为:U2分子是0.38965和0.29927nm,Pu2分子是0.45375和0.35202nm;导出了基态和最低激发态的势能函数,计算出它们的力常数、光谱数据和离解能.
关键词:  U2  Pu2  势能函数  离解能
DOI:10.1088/1674-0068/14/3/285-291
分类号: