摘要
铀原子和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(-0.005~0.005 a.u.)作用下UO2基态分子的能隙Eg和谐振频率ν.结果表明:能隙Eg=2.0028 eV、1.9974 eV,接近实验值2.1 eV, UO2在自辐射场中具有半导体性质;反对称伸缩振动频率ν3(σg )、弯曲振动频率ν2(πu )和对称伸缩振动频率ν1(σg)与实验值776.1 cm-1、225.2 cm-1、765.4 cm-1基本吻合.
A density functional method DFT/B3P86 with relativistic effective core potential basis for U and 6-311+G(d)basis for O has been used to study the energy gap and harmonic frequency of UO2 ground state molecule under different inner radiation fields ranging from -0.005 to 0.005 a.u..The re-sults show that UO2 has the semiconductor nature in the radiation field,the experimental value of energy gap is 2.1 eV,the calculated value of this article is Eg=2.0028 eV and 1.9974 eV,which have certain reference value;The antisymmetry expansion vibrational frequencyν3 (σg)is close to experimental value 776.1 cm-1 in the electric field,the bending vibrations frequencyν2 (πu)and the symmetrical expansion vibrational frequencyν1 (σg)are all close experimental value 225.2 cm-1 and 765.4 cm-1 .
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2014年第4期521-524,共4页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(11264020)
江西省教育厅科技项目(GJJ11540)
关键词
UO2
自辐射场
光谱
UO2
Inner radiation fields
Spectrum