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Theoretical and experimental study of the vibrational frequencies of UO$$_{2}$$$$^{2+}$$ and NpO$$_{2}$$$$^{2+}$$ in highly concentrated chloride solutions

高濃度塩化物溶液中のUO$$_{2}$$$$^{2+}$$とNpO$$_{2}$$$$^{2+}$$の振動数の理論的及び実験的研究

藤井 俊行*; 上原 章寛*; 北辻 章浩; 山名 元*

Fujii, Toshiyuki*; Uehara, Akihiro*; Kitatsuji, Yoshihiro; Yamana, Hajimu*

塩化物溶液中のUO$$_{2}$$$$^{2+}$$$$nu$$$$_{1}$$対称振動について、ラマン分光法及び第一原理計算により調べた。溶媒中のCl濃度の増加に従い、実験で観測した$$nu$$$$_{1}$$振動数は減少した。これは、UO$$_{2}$$$$^{2+}$$の赤道面にある水和水分子がCl-イオンによって置き換わるためである。計算結果もこれと一致した。この理論を水和Np(VI)及び塩化物錯体に当てはめて計算したところ、ネプツニルイオンの$$nu$$$$_{1}$$振動数はラマンシフトの報告値と合っていた。

The $$nu$$$$_{1}$$ symmetric vibrational frequency of UO$$_{2}$$$$^{2+}$$ in chloride solutions was studied by Raman spectrometry and ab initio calculations. The $$nu$$$$_{1}$$ frequency 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 UO$$_{2}$$$$^{2+}$$ 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 $$nu$$$$_{1}$$ frequencies of neptunyl species computed were acceptable compared with the reported Raman shifts.

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パーセンタイル:53.75

分野:Chemistry, Analytical

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