2023/06/24 by Piotr G. Szkudlarek, Szkudlarek, Piotr G., Paweł Szarek +3 · 2 citations
Chemistry · Materials Science · Mathematics · #Atomic physics #Catalytic Processes in Materials Science #Chemical Physics (physics.chem-ph) #Chemistry #Computational chemistry #Decomposition #Density functional theory #Electron affinity (data page) #Excitation #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Inorganic chemistry #Ion #Materials Science (cond-mat.mtrl-sci) #Mathematics #Molecule #Organic chemistry #Physics #Praseodymium #Quantum mechanics #Radioactive element chemistry and processing #Reactivity (psychology) #Relativistic quantum chemistry #Scalar (mathematics)
paper · pdf · doi:10.48550/arxiv.2306.13939
published in arXiv (Cornell University) (Cornell University)
openalex publication_date 2023/06/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Eleven possible candidates for compounds of pentavalent praseodymium were investigated with relativistic density functional theory using the B3LYP functional with ZORA scalar relativistic correction and including spin orbit coupling effects. Two of those candidates had previously been synthesized and another two of them were previously theoretically predicted. Three new species were proposed here as possible candidates for the compounds of Pr in its fifth oxidation state: PrF4+, PrO2F2- and PrOF2+. The main technical obstacle in synthesizing these ions is their high reactivity due to large electron affinity; decomposition via bimolecular reaction pathways and low energy of excitation to the triplet state constitute other stability limiting factors.