Bond analysis of actinide complexes in real space
Bond analysis of actinide complexes in real space
Patzschke, M.
Abstract
Subtle effects are important in the bonding of actinides. Understanding of these effects is crucial for the prediction of the fate of actinides in the environment. In this talk we will focus on QTAIM, NCI and ELI calculations to understand the difference in bonding between actinides and lanthanides.
Keywords: DFT; CASPT2; Real space analysis; QTAIM; ELF/ELI; NCI; actinide complexes
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Eingeladener Vortrag (Konferenzbeitrag)
UCT und IOCB Seminar Prag, 31.03.2017, Prag, Tschechien
Permalink: https://www.hzdr.de/publications/Publ-25702