CAS OpenIR  > 中科院上海应用物理研究所2011-2020年
Advances in computational actinide chemistry in China
Wang, DQ; Su, J; Wu, JY; Li, J; Chai, ZF;
AbstractThe advances in computational actinide chemistry made in China are reviewed. Several areas relevant to chemistry of actinides in gas, liquid, and solid phases have been explored. However, we limit the scope to selected contributions in the chemistry of molecular actinide systems in gas and liquid phases. These studies may be classified into two categories: treatment of relativistic effects, which cover the development of two- and four-component Hamiltonians and the optimization of relativistic pseudopotentials, and the applications of theoretical methods in actinide chemistry. The applications include (1) the electronic structures of actinocene, noble gas complexes, An-C multiple bonding compounds, uranyl and its isoelectronic species, fluorides and oxides, molecular systems withmetal-metal bonding in their isolated forms (U-2, Pu-2) and in fullerene (U-2@C-60), and the excited states of actinide complexes; (2) chemical reactions, including oxidation, hydrolysis of UF6, ligand exchange, reactivities of thorium oxo and sulfido metallocenes, CO2/CS2 functionalization promoted by trivalent uranium complex; and (3) migration of actinides in the environment. A future outlook is discussed.
KeywordDensity-functional Theory Consistent 5f-in-core Pseudopotentials Uranyl(Vi) Adsorption Equilibria Tetradentate Nitrogen Ligands Molecular-dynamics Simulation Pseudo-peptide Complexes Noble-gas Matrices Electronic-structure Ab-initio Ground-state
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WOS IDWOS:000331141200003
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GB/T 7714
Wang, DQ,Su, J,Wu, JY,et al. Advances in computational actinide chemistry in China[J]. RADIOCHIMICA ACTA,2014,102(42006):13—25.
APA Wang, DQ,Su, J,Wu, JY,Li, J,Chai, ZF,& in computational actinide chemistry in China.RADIOCHIMICA ACTA,102(42006),13—25.
MLA Wang, DQ,et al."Advances in computational actinide chemistry in China".RADIOCHIMICA ACTA 102.42006(2014):13—25.
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