"Computational Modeling of Actinide Complexes"
We will present our recent studies on computational actinide chemistry of complexes which are not only interesting from the standpoint of actinide coordination chemistry but also of relevance to environmental management of high-level nuclear wastes. We will be discussing our recent collaborative efforts with Professor Heino Nitsche of LBNL whose research group has been actively carrying out experimental studies on these species. Computations of actinide complexes are also quintessential to our understanding of the complexes found in geochemical, biochemical environments and actinide chemistry relevant to advanced nuclear systems. In particular we have been studying uranyl, plutonyl, and Cm(III) complexes are in aqueous solution. These studies are made with a variety of relativistic methods such as coupled cluster methods, DFT, and complete active space multi-configuration self-consistent-field (CASSCF) followed by large-scale CI computations and relativistic CI (RCI) computations up to 60 million configurations. Our computational studies on actinide complexes were motivated by ongoing EXAFS studies of speciated complexes in geo and biochemical environments carried out by Prof Heino Nitsche's group at Berkeley, Dr. David Clark at Los Alamos and Dr. Gibson's work on small actinide molecules at ORNL. The hydrolysis reactions of urnayl, neputyl and plutonyl complexes have received considerable attention duemore »
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- Conference: Presented at: AAAS and the Northwest Regional ACS Conference on Chemistry of Advanced Nuclear Systems, Boise , ID, United States, Jun 16 - Jun 21, 2007
- Research Org:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA
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- Country of Publication:
- United States
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACTINIDE COMPLEXES; ACTINIDES; AQUEOUS SOLUTIONS; CARBONATES; CHEMISTRY; HYDROLYSIS; PLUTONYL COMPLEXES; RADIOACTIVE WASTES; SIMULATION; SOLVATION; SPECTRA; WATER
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