Probing the chemical bond: The case of caged U_2


Probing the chemical bond: The case of caged U_2

Patzschke, M.

We present computational results on the "unwilling" bonding of U2 in fullerenes. We explain the nature of the strong bond to cage and the weak U-U bond.
We show how this An-An bond changes whith cage size. We will show how understanding of this special bonding might help in development of An-An forcefields.

Keywords: computational chemistry; DFT; CASPT2; ELF; AIM; actinides; fullerenes

  • Invited lecture (Conferences)
    GöCH Vortrag Linz, 29.02.2016, Linz, Österreich

Permalink: https://www.hzdr.de/publications/Publ-23979
Publ.-Id: 23979