Advances in computational actinide chemistry in China
文献类型：期刊论文
| 作者 | Wang DQ(王东琪) ; Wang, DQ; Wu JY(吴静怡); 柴之芳;Su, J; Wu, JY; Li, J; Chai, ZF
|
| 刊名 | RADIOCHIMICA ACTA
 |
| 出版日期 | 2014 |
| 卷号 | 102期号:1-2页码:13-25 |
| 关键词 | Actinide Computational chemistry Relativistic effect Electronic structure Reaction Migration |
| 英文摘要 | 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. |
| 学科主题 | Chemistry; Nuclear Science & Technology |
| 收录类别 | SCI |
| WOS记录号 | WOS:000331141200003 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/225327]  |
| 专题 | 高能物理研究所_院士 高能物理研究所_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. |
入库方式： OAI收割
来源：高能物理研究所
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