物理学报Issue(6)：1-4,4.DOI:10.7498/aps.64.063301
自辐射场下UN2分子的光谱研究∗
Sp ectrum of UN2 under inner radiation fields
摘要
Abstract
A density functional method DFT/B3P86 with relativistic effective core potential basis for U and 6-311+G(d) basis for N is used to study the energy gap and harmonic frequency of UN2 ground state molecule under the action of the uranium-produced spontaneous radiation fields ranging from −0.005 to 0.005 a.u.. The results show that UN2 has an anti-symmetry expansion vibrational frequency ν3 (σg) that is close to experimental value 1051.1 cm−1 under the action of different spontaneous radiation fields, and a symmetrical expansion vibrational frequency ν1(σg) that is close experimental value 1008.3 cm−1. The energy gap is found to decrease with increasing the spontaneous radiation field. The electron which occupies an orbital is easy to excite to empty orbital and transform into an excited state. The UN2 molecule turns unstable in the spontaneous radiation field;N2, O2 and others more easily diffuse into the surface interior, thus corroding the uranium surface and aggravating the corrosion of uranium in the spontaneous radiation field.关键词
UN2/自辐射场/光谱Key words
UN2/inner radiation fields/spectrum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UN2分子的光谱研究∗[J].物理学报,2015,(6):1-4,4.基金项目
国家自然科学基金(批准号:11264020,11364023)和江西省教育厅科技项目(批准号：GJJ11540)资助的课题.* Project supported by the National Natural Science Foundation of China (Grant Nos.11264020,11364023), and the Scientific Research Program of the Education Bureau of Jiangxi Province, China (Grant No. GJJ11540) （批准号:11264020,11364023）
