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Pu3体系的结构与势能函数
引用本文:蒙大桥,蒋刚,刘晓亚,罗德礼,张万箱,朱正和.Pu3体系的结构与势能函数[J].物理学报,2001,50(7):1268-1273.
作者姓名:蒙大桥  蒋刚  刘晓亚  罗德礼  张万箱  朱正和
作者单位:(1)四川大学原子分子物理研究所,成都610065; (2)四川大学原子分子物理研究所,成都610065,中国工程物理研究院,绵阳621900; (3)中国工程物理研究院,绵阳621900
摘    要:用相对论有效原子实势(RECP)和密度泛函(B3LYP)方法对Pun(n=2,3)体系的结构进行了优化,得到了Pu2和Pu3分子的几何构型分别为D∞h,D3h,其基态分别为13和19重态.在B3LYP/RECP水平上得到Pu2分子的光谱常数ωe=52.3845cm-1e χe=0.02 关键词: 2')" href="#">Pu2 3')" href="#">Pu3 分析势能函数

关 键 词:Pu2  Pu3  分析势能函数
收稿时间:2000-09-24
修稿时间:2000年9月24日

STRUCTURES AND POTENTIAL ENERGY FUNCTIONS OF Pu3 MOLECULE
MENG DA-QIAO,JIANG GANG,LIU XIAO-YA,LUO DE-LI,ZHANG WAN-XIANG and ZHU ZHENG-HE.STRUCTURES AND POTENTIAL ENERGY FUNCTIONS OF Pu3 MOLECULE[J].Acta Physica Sinica,2001,50(7):1268-1273.
Authors:MENG DA-QIAO  JIANG GANG  LIU XIAO-YA  LUO DE-LI  ZHANG WAN-XIANG and ZHU ZHENG-HE
Abstract:Density functional (B3LYP) method with relativistic effective core potential (RECP) has been used to optimize the structures of Pu2 and Pu3 molecules. The results show that the ground states of Pu2 and Pu3 molecules are of D∞h and D3h symmetry, and of 13 and 19 fold, respectively. The spectral constants of Pu2, ωe=52.3845 cm-1 and ωe χe=0.0201 cm-1, and the harmonic frequencies of Pu31=56.9007 cm-12=57.1816 cm-1 and ν3=64.0785 cm-1, have also been obtained on the B3LYP/RECP level. The potential energy functions of Pu2 and Pu3 have been derived, for the first time so far as we know,from normal equation fitting and the many-body expansion theory.
Keywords:Pu2  Pu3  potential energy function
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