Article
Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides
Ames Laboratory Accepted Manuscripts
Publication Date
6-3-2019
Department
Ames Laboratory; Chemistry
OSTI ID+
1542864
Report Number
IS-J 9980
DOI
10.1021/acs.jpca.9b04024
Journal Title
Journal of Physical Chemistry A
Abstract
The role of the 4f orbitals in bonding is examined for the molecules cerium monoxide and cerium dioxide that have cerium formally in the +2 and +4 oxidation states, respectively. It is shown that the 4f orbitals are used primarily for polarization of the 5d orbitals when cerium is in the lower oxidation state, while the 4f orbitals play a significant role in chemical bonding via 5d/4f hybridization when cerium is in the +4 oxidation state.
DOE Contract Number(s)
CHE-1565888; AC02-07CH11358
Language
en
Publisher
Iowa State University Digital Repository, Ames IA (United States)
Disciplines
Citation Information
George Schoendorff, Michael W. Schmidt, Klaus Ruedenberg and Mark S. Gordon. "Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides" Vol. 123 Iss. 25 (2019) p. 5249 - 5256 Available at: http://works.bepress.com/mark_gordon/456/