Publication Date
6-3-2019
Department
Ames Laboratory; Chemistry
Campus Units
Ames Laboratory, Chemistry
OSTI ID+
1542864
Report Number
IS-J 9980
DOI
10.1021/acs.jpca.9b04024
Journal Title
Journal of Physical Chemistry A
Volume Number
123
Issue Number
25
First Page
5249
Last Page
5256
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
Department of Energy Subject Categories
74 ATOMIC AND MOLECULAR PHYSICS
Publisher
Iowa State University Digital Repository, Ames IA (United States)
