Calculations Of Actinide- And Lanthanide-containing Small Molecules Using Spinor-based Relativistic Coupled-cluster Methods
Chen, Tianxiang
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https://hdl.handle.net/2142/116874
Description
Title
Calculations Of Actinide- And Lanthanide-containing Small Molecules Using Spinor-based Relativistic Coupled-cluster Methods
Author(s)
Chen, Tianxiang
Contributor(s)
Cheng, Lan
Zhang, Chaoqun
Issue Date
2022-06-21
Keyword(s)
Theory and Computation
Abstract
Neodymium and uranium mono-oxide (NdO and UO) and the corresponding anions and cations are of interest to both experimental and theoretical studies. These systems exhibit a high density of low-lying electronic states and strong correlation among valence f-type electrons. They thus emerge as challenging examples for electronic-structure calculations. In this presentation, we demonstrate the usefulness of coupled-cluster techniques in understanding many properties of low-lying electronic states including ionization energies, electron affinities, and geometrical constants. We show that the inclusion of spin-orbit coupling in orbitals plays an important role in the capability to treat dense electronic states using single reference methods. Possible extension to treat transuranium-containing small molecules is discussed.
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