CAJ | 학술논문

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ν．结果表明：CUO分子在自辐射场中反对称伸缩振动频率ν3（σg ）和对称伸缩振动频率ν1（σg ）与实验值852．6 cm－1、804．4 cm－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．
유원자화탄、양원자분별사용상대론유효원자실세（ Relativistic Effective Core Potential）화6－311＋G（ d）기조，채용우선적밀도범함B3P86방법，연구료유본신산생자복사장（－0．005～0．005a．u．）작용하CUO기태분자적능극Eg 화해진빈솔ν．결과표명：CUO분자재자복사장중반대칭신축진동빈솔ν3（σg ）화대칭신축진동빈솔ν1（σg ）여실험치852．6 cm－1、804．4 cm－1기본문합．Eg 시종처우증대적추세，점거궤도적전자난이피격발지공궤도이형성격발태，CUO분자재자복사장중경추우은정，가이조지O2、CO2등확산도표면내층이부식유표면，유리우료유재자복사장중항부식．
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 mole-cule under different inner radiation fields ranging from -0.005 to 0.005 a.u..The results show that the anti-symmetry expansion vibrational frequencyν3 (σg ) is close to experimental value 852.6 cm-1 under different in-ner radiation fields, and the symmetrical expansion vibrational frequency ν1 (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 occu-pied 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 O2 , 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.