Scientific article
English

Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment

Published inThe journal of physical chemistry. A, vol. 114, no. 19, p. 6007-6015
Publication date2010
Abstract

The results of a computational study with multiconfigurational quantum chemical methods on actinide monoxides (AnO) and dioxides (AnO2) for An = Th, Pa, U, Np, Pu, Am, and Cm, are presented. First and second ionization energies were determined and compared with experimental values, when available. The trend along the series is analyzed in terms of the electronic configurations of the various species. The agreement with experiment is excellent in most cases. Of particular interest is the first ionization of PuO2. We applied cutting-edge theoretical methods to refine the ionization energy, but our computed data fall in the range of ~6 eV and not in the ~7 eV region as the experiment dictates. Such a system requires further computational and experimental attention.

Citation (ISO format)
INFANTE, Ivan et al. Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment. In: The journal of physical chemistry. A, 2010, vol. 114, n° 19, p. 6007–6015. doi: 10.1021/jp1016328
Main files (1)
Article
accessLevelRestricted
Identifiers
Journal ISSN1089-5639
1554views
0downloads

Technical informations

Creation18/03/2011 14:08:01
First validation18/03/2011 14:08:01
Update time14/03/2023 16:14:19
Status update14/03/2023 16:14:19
Last indexation10/06/2025 21:37:53
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack