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Advances in computational actinide chemistry in China
Wang DQ(王东琪); Wang, DQ; Wu JY(吴静怡); 柴之芳;Su, J; Wu, JY; Li, J; Chai, ZF
2014
发表期刊RADIOCHIMICA ACTA
卷号102期号:1-2页码:13-25
摘要The 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.
关键词Actinide Computational chemistry Relativistic effect Electronic structure Reaction Migration
学科领域Chemistry; Nuclear Science & Technology
DOI10.1515/ract-2014-2104
收录类别SCI
WOS记录号WOS:000331141200003
引用统计
被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/225327
专题院士
多学科研究中心
推荐引用方式
GB/T 7714
Wang DQ,Wang, DQ,Wu JY,et al. Advances in computational actinide chemistry in China[J]. RADIOCHIMICA ACTA,2014,102(1-2):13-25.
APA 王东琪.,Wang, DQ.,吴静怡.,柴之芳;Su, J.,Wu, JY.,...&Chai, ZF.(2014).Advances in computational actinide chemistry in China.RADIOCHIMICA ACTA,102(1-2),13-25.
MLA 王东琪,et al."Advances in computational actinide chemistry in China".RADIOCHIMICA ACTA 102.1-2(2014):13-25.
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