Affiliation:
1. Multidisciplinary Initiative Center, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China
2. Department of Chemistry and Laboratory of Organic Optoelectronics and Molecular Engineering of the Ministry of Education, Tsinghua University, Beijing 100084, China
Abstract
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.
Subject
Physical and Theoretical Chemistry
Cited by
9 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献