Theoretical study of the microhydration of mononuclear and dinuclear uranium(VI) species derived from solvolysis of uranyl nitrate in water
作者： Milan Ončák , Detlef Schröder , Petr Slavíček
DOI: 10.1002/JCC.21521
关键词: Physical chemistry 、 Uranium 、 Dication 、 Uranyl nitrate 、 Computational chemistry 、 Quantum chemistry 、 Density functional theory 、 Chemistry 、 Molecule 、 Uranyl 、 Ion-association
摘要: The structures and energetics of mononuclear dinuclear uranium species formed upon speciation uranyl(VI) nitrate, UO(2)(NO(3))(2), in water are investigated by quantum chemistry using density functional theory the wavefunction-based methods (MP2, CCSD, CCSD(T)). We provide a discussion basic coordination patterns various mono- uranyl compounds [(UO(2))(m)(X,Y)(2m-1)(H2O)(n)](+) (m = 1, 2; n 0-4) found recent mass spectrometric study (Tsierkezos et al., Inorg Chem 2009, 48, 6287). complexation dication to counterions OH(-) NO(3) (-) as well degradation were studied reference test set 16 representative molecules with MP2 method B3LYP, M06, M06-HF, M06-2X DFT functionals. All functionals close results, M06 family being slightly superior standard B3LYP functional.
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