物理学报2017，Vol.66Issue(6)：59-66,8.DOI:10.7498/aps.66.063101
Np(NO3)qn(n=1—6,q=−2—+3)配合物的结构和性质
Structures and properties of Np(NO3)qn (n=1–6, q =?2–+3) coordination compound
摘要
Abstract
In the process of nuclear waste disposal, the valuable uranium and plutonium are recycled and separated by dis-solving the spent fuel in nitric acid. However, transuranic Np greatly influences the process of separation and recovery. Therefore, it is vital to study the structure and properties of nitrate, which is combined with neptunium ions and nitric acid. Furthermore, there are few researches about nitrate formed by tetravalent neptunium ions. So in this article, by using B3LYP hybrid method of density functional theory, the Gaussian 03 program is used to optimize the geometric construction of the coordination compounds Np(NO3)qn (n = 1–6, q = ?2–+3) formed by the tetravalent neptunium ions (Np4+) and nitrate ion (NO?3 ). Under the relativistic effective core potential model, the structure parameters and properties are reported. It is found that NO?3 coordinates to Np4+ as a bidentate ligand, and the Np—N and Np—O bonds are the shortest in Np(NO3)2+2 , while the binding energy of the Np(NO3)4 is the largest. The infrared spectra of Np(NO3)4 are calculated in the gas and liquid phase. Comparing with the available experimental data, the reliability of the calculation results in this work is confirmed.关键词
Np(NO3)qn/密度泛函理论/结合能/红外光谱分析Key words
Np(NO3)qn/density functional theory/binding energy/infrared spectral analysis引用本文复制引用
马磊,殷耀鹏,丁晓彬,董晨钟..Np(NO3)qn(n=1—6,q=−2—+3)配合物的结构和性质[J].物理学报,2017,66(6):59-66,8.基金项目
国家自然科学基金重大研究计划(批准号:91126007)资助的课题. Project supported by the Major Research Plan of the National Natural Science Foundation of China (Grant No. 91126007). （批准号:91126007）
