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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

  • Invited lecture (Conferences)
    UCT und IOCB Seminar Prag, 31.03.2017, Prag, Tschechien

Permalink: https://www.hzdr.de/publications/Publ-25702

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