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)

Available for download on Wednesday, June 03, 2020

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