The T-12 Group contributes to a Laboratory-wide effort on actinide chemistry, particularly in the arenas of environmental remediation and nuclear stockpile management. This project is largely experimental with a theoretical component designed to investigate the electronic structure of actinide-containing molecules. Of particular interest are calculations that can compare directly with experimental probes, such as vibrational spectroscopy, and solvation effects.
Representative publication:
"Role of d and f orbitals in the geometries of low-valent actinide compounds. Ab initio studies of U(CH3)3, Np(CH3)3, and Pu(CH3)3," J. V. Ortiz, P. J. Hay and R. L. Martin, J. Am. Chem. Soc. 114 (1992) 2736.
People in T-12 working on this project include: