自辐射场下PuO_2分子光谱研究  

Spectrum of PuO_2 under inner radiation fields

作　　者：谢安东[1] 周玲玲[1] 伍冬兰[1] 阮文[1] 罗文浪[1] 

机构地区：[1]井冈山大学数理学院,吉安343009

出　　处：《原子与分子物理学报》2012年第1期27-30,共4页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10965002);江西省教育厅科技项目(GJJ11540)

摘　　要：在相对论有效原子实势(RECP)近似下,采用优选的密度泛函B3P86方法,研究了钚本身产生自辐射场(-0.005～0.005 a.u.)作用下PuO_2基态分子的能隙E_g和谐振频率v.结果表明:能隙E_g=3.157eV,接近实验值1.8 eV,PuO_2在自辐射场中具有半导体性质;反对称伸缩振动频率v_3(σ_g)、弯曲振动频率v_2(π_u)和对称伸缩振动频率v_1(σ_g)与实验值794.3 cm^(-1)、230.2、746.5 cm^(-1)基本吻合.A density functional method DFT/B3P86 with SDD basis for Pu and 6-311＋G（d）basis for O has been used to study the energy gap and harmonic frequency of PuO2 ground state molecule under different inner radiation fields ranging from -0.005 to 0.005 a.u.. The results show that PuO2 has the semiconductor nature in the radiation field, the experiment value of energy gap is1.8eV, the calculated value of this article is Eg=3.157eV, which have certain reference value; The antisymmetry expansion vibrational frequency ν3 （σg） is closer experiment value 794.3 cm-1 in the electric field, the bending vibrations frequency ν2 （πu） and the symmetrical expansion vibrational frequency ν1 （σg） are all closer experiment value 230.2 and 746.5cm-1.

关 键 词：PuO2 自辐射场 光谱 

分 类 号：O561.3[理学—原子与分子物理]