自辐射场下CUO分子光谱研究  

Spectrum of CUO under inner radiation fields

作　　者：谢晶[1] 谢安东[2] 周玲玲[2] 伍冬兰[2] 阮文[2] 罗文浪[2] 

机构地区：[1]西安科技大学电气与控制工程学院,西安710054 [2]井冈山大学数理学院,吉安343009

出　　处：《原子与分子物理学报》2015年第4期553-555,共3页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11264020;11364023);江西省教育厅科技项目(GJJ11540)

摘　　要：铀原子和碳、氧原子分别使用相对论有效原子实势（Relativistic Effective Core Potential）和6—311＋G（d）基组，采用优选的密度泛函B3P86方法，研究了铀本身产生自辐射场（-0．005—0．005a．u．）作用下CUO基态分子的能隙Eg和谐振频率v.结果表明：CUO分子在自辐射场中反对称伸缩振动频率v3（σg）和对称伸缩振动频率v1（σg）与实验值852．6cm^-1、804．4cm^-1基本吻合．Eg始终处于增大的趋势，占据轨道的电子难以被激发至空轨道而形成激发态，CUO分子在自辐射场中更趋于稳定，可以阻止O2、CO2等扩散到表面内层而腐蚀铀表面，有利于了铀在自辐射场中抗腐蚀．A density functional method DFT/B3P86 with relativistic effective core potential basis for U and 6 - 311 ＋ G（d） basis for C and O is used to study the energy gap and harmonic frequency of ground state CUO molecule under different inner radiation fields ranging from -0. 005 to 0. 005 a. u.. The results show that the anti - symmetry expansion vibrational frequency v3 （ σg） is close to experimental value 852. 6 cm^- 1 under different inner radiation fields, and the symmetrical expansion vibrational frequency v1 （ σg） is close to experimental value 804. 4 cm^-1 The energy gap is found to increase with the increasing inner radiation field. The electron of occupied orbital is difficult to stimulate to empty orbital and to transform into excited station. The CUO molecular is more stable in inner radiation fields, so it can prevent 02, CO2 and so on to proliferate to superficial inner layer and then corrodes the uranium surface, which contributes to the uranium corrosion prevention in inner radiation fields.

关 键 词：CUO 自辐射场 光谱 

分 类 号：O561.3[理学—原子与分子物理]