Prediction of the structures and heats of formation of MO2, MO3, and M2O5 for M = V, Nb, Ta, Pa-Reference-Cited by-同舟云学术

Prediction of the structures and heats of formation of MO₂, MO₃, and M₂O₅ for M = V, Nb, Ta, Pa

Published:2023 Issue:12 Volume:25 Page:8355-8368
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lontchi Eddy¹^ORCID,Mason Marcos M.¹^ORCID,Vasiliu Monica¹,Dixon David A.¹^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, The University of Alabama, Shelby Hall, Tuscaloosa, AL 35487-0336, USA

Abstract

The energetic properties of M2O5 for M = V, Nb, Ta, and Pa are predicted at the FPD level in addition to those of MF5, MO20/+ and MO30/−. The Pa compounds exhibit actinyl, not transition metal character, with a strong PaO bond.

Funder

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP00380A

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