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

Ivan Infante; Attila Kovacs; Giovanni La Macchia; Abdul Rehaman Moughal Shahi; John K. Gibson; Laura Gagliardi

doi:10.1021/jp1016328

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

Ivan Infante, Attila Kovacs, Giovanni La Macchia, Abdul Rehaman Moughal Shahi, John K. Gibson, Laura Gagliardi

Research output: Contribution to Journal › Article › Academic › peer-review

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. © 2010 American Chemical Society.

Original language	English
Pages (from-to)	6007-6015
Number of pages	9
Journal	Journal of Physical Chemistry A
Volume	114
Issue number	19
DOIs	https://doi.org/10.1021/jp1016328
Publication status	Published - 20 May 2010
Externally published	Yes

Access to Document

10.1021/jp1016328

http://www.mendeley.com/research/ionization-energies-actinide-mono-dioxides-series-th-cm-theory-versus-experiment

Handle.net

Persistent link

Cite this

@article{363353d2ade848319df493d08972444f,

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

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. {\textcopyright} 2010 American Chemical Society.",

author = "Ivan Infante and Attila Kovacs and {La Macchia}, Giovanni and Shahi, {Abdul Rehaman Moughal} and Gibson, {John K.} and Laura Gagliardi",

year = "2010",

month = may,

day = "20",

doi = "10.1021/jp1016328",

language = "English",

volume = "114",

pages = "6007--6015",

journal = "The Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "19",

}

TY - JOUR

T1 - Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment

AU - Infante, Ivan

AU - Kovacs, Attila

AU - La Macchia, Giovanni

AU - Shahi, Abdul Rehaman Moughal

AU - Gibson, John K.

AU - Gagliardi, Laura

PY - 2010/5/20

Y1 - 2010/5/20

N2 - 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. © 2010 American Chemical Society.

AB - 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. © 2010 American Chemical Society.

U2 - 10.1021/jp1016328

DO - 10.1021/jp1016328

M3 - Article

C2 - 20329784

VL - 114

SP - 6007

EP - 6015

JO - The Journal of Physical Chemistry A

JF - The Journal of Physical Chemistry A

SN - 1089-5639

IS - 19

ER -

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

Abstract

Access to Document

Handle.net

Fingerprint

Cite this