Chemical information from XPS: Theory and experiment for Ni(OH)2

Paul S Bagus; Connie J Nelin; Sebastian T Mergelsberg; Nabajit Lahiri; Eugene S Ilton

doi:10.1063/5.0229962

Chemical information from XPS: Theory and experiment for Ni(OH)2

J Chem Phys. 2024 Oct 28;161(16):164701. doi: 10.1063/5.0229962.

Authors

Paul S Bagus¹, Connie J Nelin², Sebastian T Mergelsberg³, Nabajit Lahiri³, Eugene S Ilton³

Affiliations

¹ Department of Chemistry, University of North Texas, Denton, Texas 76203-5017, USA.
² Consultant, Austin, Texas 78730, USA.
³ Pacific Northwest National Laboratory, Richland, Washington 99352, USA.

PMID: 39435834
DOI: 10.1063/5.0229962

Abstract

The features and the electronic character of the states for the Ni 2p x-ray photoelectron spectroscopy (XPS) of Ni(OH)2 were analyzed. This detailed analysis is based on ab initio molecular orbital wavefunctions for a cluster model of Ni(OH)2. The theory is validated by comparison with experiment. Then, advanced methods are used to explain and contrast the properties of different groups of ionic states. An important conclusion is that in most cases, the ionic states cannot be described with a single configuration or determinant. Despite this essential many-body character of the XPS, we demonstrate that it is possible to understand the origin of the main and satellite XPS features in terms of their orbital character.