原子能科学技术Issue(1)：7-10,4.DOI:10.7538/yzk.2016.50.01.0007
自辐射场下 UN 分子光谱研究
Spectrum Study of UN under Inner Radiation Field
摘要
Abstract
The density functional method DFT/B3P86 with relativistic effective core potential basis for U and 6‐311+ G (d) basis for N was used to study the energy gap , harmonic frequency ,and Fermi energy level of ground state UN molecule under differ‐ent inner radiation fields ranging from -0.005 to 0.005 a .u .The results show that the harmonic frequency is close to experimental value 1 007.7 cm -1 under different inner radiation fields .The energy gap and Fermi energy level are found to increase with the inner radiation field .The electron of occupied orbital is difficult to stimulate to empty orbital and to transform into excited station .The UN molecular is more stable in inner radiation field ,so it can prevent N2 and so on to proliferate to superficial inner layer and then corrode the uranium surface ,w hich contributes to the uranium corrosion preven‐tion in inner radiation field .关键词
UN/自辐射场/光谱Key words
UN/inner radiation field/spectrum分类
数理科学引用本文复制引用
谢安东,谢晶,周玲玲,伍冬兰,阮文,罗文浪..自辐射场下 UN 分子光谱研究[J].原子能科学技术,2016,(1):7-10,4.基金项目
国家自然科学基金资助项目（11264020，11364023）；江西省教育厅科技项目资助 （）
