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• W2950443008 endingPage "10519" @default.
• W2950443008 startingPage "10510" @default.
• W2950443008 abstract "Extensive ab inito computations have been carried out to study the equilibrium structure, infrared spectra, and bonding characteristics of a variety of hydrated NpO2(CO3)mq complexes by considering the solvent as a polarizable dielectric continuum as well as the corresponding anhydrate complexes in the gas phase. The computed structural parameters and vibrational results at the MP2 level in aqueous solution are in good agreement with Clark et al.'s experiments and provide realistic pictures of the neptunyl complexes in an aqueous environment. Our computed hydration energies reveal that the complex with water molecules directly bound to it yields the best results. Our analysis of the nature of the bonding of neptunyl complexes provides insight into the nature of 6d and 5f bonding in actinide complexes." @default.
• W2950443008 created "2019-06-27" @default.
• W2950443008 creator A5062949053 @default.
• W2950443008 creator A5084093353 @default.
• W2950443008 date "2007-11-14" @default.
• W2950443008 modified "2023-09-24" @default.
• W2950443008 title "Theoretical Studies on Structures of Neptunyl Carbonates: NpO₂(CO₃)<i>_m</i>(H₂O)<i>_n</i><i>^q</i> (<i>m</i> = 1−3, <i>n </i>= 0−3) in Aqueous Solution" @default.
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• W2950443008 doi "https://doi.org/10.1021/ic700486u" @default.
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