Skip to Main Content U.S. Department of Energy
PNNL News Central

Computational actinide chemistry: Are we there yet?

Recent progress is revealing the secrets of heavy elements

News Release

August 21, 2007 Share This!

RICHLAND, Wash. — Ever since the Manhattan project in World War II, actinide chemistry has been essential for nuclear science and technology. Yet scientists still seek the ability to interpret and predict chemical and physical properties of actinide compounds and materials using first-principle theory. Computational actinide chemistry may bring that goal closer to achievement.

PNNL scientist Jun Li will provide an overview of developments in computational actinide chemistry at the national meeting of the American Chemical Society.

Progress in relativistic quantum chemistry, computer hardware and computational chemistry software has enabled computational actinide chemistry to emerge as a powerful and predictive tool for research in actinide chemistry.

“These discoveries will have deep impact for heavy-element science and will greatly improve the fundamental understanding of actinides essential to develop advanced nuclear energy systems, atomic weapons and environmental remediation technologies,” Li said.

Li’s presentation will focus on applications of relativistic ab initio and density functional theory (DFT) methodologies to actinide complexes. Special emphasis will be given to applications of DFT methods to the geometries, electronic structures, spectroscopy and excited-state properties of various actinide compounds, from small actinide-containing molecules to large organoactinide systems.

Li also was an organizer of the three-day ACS symposium Computational Actinide and Transactinide Chemistry: Progress and Perspectives.

# # #

Jun Li made his presentation at the 234th American Chemical Society National Meeting in Boston, Mass., on Tuesday, Aug. 21, at 1:20 p.m., in the Boston Park Plaza's Franklin Room.

A key resource for this research is the William R Wiley Environmental Molecular Sciences Laboratory, a Department of Energy national scientific user facility located at PNNL.

Tags: Energy, Environment, Fundamental Science, EMSL, Environmental Remediation, Chemistry

PNNL LogoPacific Northwest National Laboratory is the nation's premier laboratory for scientific discovery in chemistry, earth sciences, and data analytics and for solutions to the nation's toughest challenges in energy resiliency and national security. Founded in 1965, PNNL is operated by Battelle for the U.S. Department of Energy's Office of Science. DOE's Office of Science is the single largest supporter of basic research in the physical sciences in the United States, and is working to address some of the most pressing challenges of our time. For more information, visit PNNL's News Center. Follow us on Facebook, Google+, Instagram, LinkedIn and Twitter.

News Center

Multimedia

Additional Resources