2012 Fiscal Year Final Research Report
Theoretical design of actinide chelating compounds by means of relativistic model potential methods
| Project/Area Number |
22750011
|
|---|
| Research Category |
Grant-in-Aid for Young Scientists (B)
|
| Allocation Type | Single-year Grants |
|---|
| Research Field |
Physical chemistry
|
|---|
| Research Institution | Ochanomizu University |
|---|
Principal Investigator |
MORI Hirotoshi お茶の水女子大学, 大学院・人間文化創成科学研究科, 准教授 (90501825)
|
|---|
| Project Period (FY) |
2010 – 2012
|
| Keywords | アクチニド / ランタニド / 相対論的分子軌道法 / モデル内殻ポテンシャル |
|---|
| Research Abstract |
Theoretical studies to understand structures of hydratedactinides/lanthanides were performed. Most of actinides are radioactive. Besides, theelectronic structures of these heavy elements are governed by not only electron-electroninteraction (electronic correlation) but also relativistic effects that originate fromvery strong nuclear-electron attraction potential. Previously, it has been difficultto perform theoretical electronic structure calculations that take into account bothelectronic correlation and relativistic effects because of very heavy calculation costs. In this study, using relativistic Model Core Potential, we solved the problem.
|
