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• W1622433389 abstract "Abstract Metal - ligand distances of U=O (uranyl oxygen) and U-OH 2 in the uranyl nitrate dihydrate have been optimized, using the all-electron fully relativistic discrete-variational Dirac - Fock - Slater ( DV-DFS ) MO method. The calculated bond length of U=O for a free complex is larger than the experimental value for the crystal and the UOH 2 distance was in good agreement with the experimental results.The shape of the potential curves indicates individual strength of the UO and UOH 2 bonds and reveals that the UO bond was stronger." @default.
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• W1622433389 date "2000-01-01" @default.
• W1622433389 modified "2023-09-26" @default.
• W1622433389 title "Relativistic density functional calculations for potential energy curves of uranyl nitrate hydrate" @default.
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• W1622433389 doi "https://doi.org/10.1016/s0065-3276(00)37023-x" @default.
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