Advances in computational actinide chemistry in China
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Dongqi Wang
,
Jing Su
Abstract
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 with metal-metal bonding in their isolated forms (U2, Pu2) and in fullerene (U2@C60), 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.
©2014 Walter de Gruyter Berlin/Boston
Articles in the same Issue
- Frontmatter
- Editorial
- Preface
- New nuclear facilities and their analytical applications in China
- Advances in computational actinide chemistry in China
- Recent advances in study of uranium surface chemistry in China
- Nuclear fuel cycle-oriented actinides separation in China
- Radiopharmaceuticals in China: current status and prospects
- Gas-phase chemistry of Mo, Ru, W, and Os metal carbonyl complexes
- Extraction complexes of Pu(IV) with carbamoylmethylphosphine oxide ligands: A relativistic density functional study
- Solvent extraction of uranium(VI) by a dipicolinamide using a room-temperature ionic liquid
- Evaluation study on a macroporous silica-based isohexyl-BTP adsorbent for minor actinides separation from nitric acid medium
- A density functional theory study of the competitive complexation of pyridine against H2O and Cl−− to Cm3+ and Ce4+
- Chemical behavior of neptunium in the presence of technetium in nitric acid media
- Nitrate conversion and supercritical fluid extraction of UO2-CeO2 solid solution prepared by an electrolytic reduction-coprecipitation method
- An advanced purex process based on salt-free reductants
- Extraction behavior of cesium and some typical fission and non-fission products with a new 1,3-di(1-decyloxy)-2,4-crown-6-calix[4]arene
- New insight into Eu(III) sorption mechanism at alumina/water interface by batch technique and EXAFS analysis
- Retention mechanisms and microstructure of Eu(III) on manganese dioxide studied by batch and high resolution EXAFS technique
- Extraction and purification of 227Ac and development of solid 219Rn source
- Mechanism of thorium biosorption by the cells of the soil fungal isolate Geotrichum sp. dwc-1
- Carbon-11 labeled stilbene derivatives from natural products for the imaging of Aβ plaques in the brain
- Synthesis, radiolabeling and in vivo biological evaluation of 99mTc-labeled MAG3-based bisnitroimidazole complexes as tumor hypoxia markers
- γ-radiation effect on dicyclohexano-18-crown-6 aqueous solution in the presence of metal cations
Articles in the same Issue
- Frontmatter
- Editorial
- Preface
- New nuclear facilities and their analytical applications in China
- Advances in computational actinide chemistry in China
- Recent advances in study of uranium surface chemistry in China
- Nuclear fuel cycle-oriented actinides separation in China
- Radiopharmaceuticals in China: current status and prospects
- Gas-phase chemistry of Mo, Ru, W, and Os metal carbonyl complexes
- Extraction complexes of Pu(IV) with carbamoylmethylphosphine oxide ligands: A relativistic density functional study
- Solvent extraction of uranium(VI) by a dipicolinamide using a room-temperature ionic liquid
- Evaluation study on a macroporous silica-based isohexyl-BTP adsorbent for minor actinides separation from nitric acid medium
- A density functional theory study of the competitive complexation of pyridine against H2O and Cl−− to Cm3+ and Ce4+
- Chemical behavior of neptunium in the presence of technetium in nitric acid media
- Nitrate conversion and supercritical fluid extraction of UO2-CeO2 solid solution prepared by an electrolytic reduction-coprecipitation method
- An advanced purex process based on salt-free reductants
- Extraction behavior of cesium and some typical fission and non-fission products with a new 1,3-di(1-decyloxy)-2,4-crown-6-calix[4]arene
- New insight into Eu(III) sorption mechanism at alumina/water interface by batch technique and EXAFS analysis
- Retention mechanisms and microstructure of Eu(III) on manganese dioxide studied by batch and high resolution EXAFS technique
- Extraction and purification of 227Ac and development of solid 219Rn source
- Mechanism of thorium biosorption by the cells of the soil fungal isolate Geotrichum sp. dwc-1
- Carbon-11 labeled stilbene derivatives from natural products for the imaging of Aβ plaques in the brain
- Synthesis, radiolabeling and in vivo biological evaluation of 99mTc-labeled MAG3-based bisnitroimidazole complexes as tumor hypoxia markers
- γ-radiation effect on dicyclohexano-18-crown-6 aqueous solution in the presence of metal cations
