Theoretical and Experimental Study of the Vibrational Frequencies of UO22+ and NpO22+ in Highly Concentrated Chloride Solutions
Theoretical and Experimental Study of the Vibrational Frequencies of UO22+ and NpO22+ in Highly Concentrated Chloride Solutions
复制标题
高浓度氯化物溶液中UO22和NpO22振动频率的理论与实验研究
DOI：
10.1007/s10967-014-3340-6
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
and Hajimu YAMANA
中科院分区：
文献类型：
--
作者：
Toshiyuki FUJII;Akihiro UEHARA;Yoshihiro KITATSUJI;and Hajimu YAMANA
用拉曼光谱和从头算方法研究了UO_(22+)在氯化物溶液中的ν-1对称振动频率。实验测得的ν-1频率随氯化溶剂中氯浓度的增加而减小。这是由于UO2~(2+)赤道面上的水合水分子被Cl-−离子取代所致，这与计算结果一致。理论部分扩展到水和氯-Np(VI)络合物。与文献报道的ν位移相比，计算得到的neptunyl基团的拉曼频率是可以接受的。
The ν1symmetric vibrational frequency of UO22+in chloride solutions was studied by Raman spectrometry and ab initio calculations. The ν1frequency experimentally obtained decreased with the increase of concentration of Cl in solvent chlorides. This is attributable to that hydration water molecules in the equatorial plane of UO22+are substituted by Cl−ions, which was consistent with the calculation results. The theoretical part was expanded to aqua- and chloro- Np(VI) complexes. The ν1frequencies of neptunyl species computed were acceptable compared with the reported Raman shifts.