These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
2 files

On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

revised on 02.09.2019, 04:30 and posted on 04.09.2019, 17:14 by Hassan Harb, Lee Thompson, Hrant Hratchian
Lanthanide hydroxides are key species in a variety of catalytic processes and in the preparation of corresponding oxides. This work explores the fundamental structure and bonding of the simplest lanthanide hydroxide, LnOH (Ln=La-Lu), using density functional theory calculations. Interestingly, the calculations predict that all structures of this series will be linear. Furthermore, these results indicate a valence electron configuration featuring an occupied sigma orbital and two occupied pi orbitals for all LnOH compounds, suggesting that the lanthanide-hydroxide bond is best characterized as a covalent triple bond.


MRI Acquisition: Multi-Environment Research Computer for Exploration and Discovery (MERCED) Cluster

Directorate for Computer & Information Science & Engineering

Find out more...

ACS-PRF No. 56806-DNI6

Hellman Fellows Fund


Email Address of Submitting Author


University of California, Merced



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest.

Version Notes

Revisions based on reviewer comments.