TY - JOUR
T1 - Ionization energies for the actinide mono- and dioxides series, from Th to Cm
T2 - Theory versus experiment
AU - Infante, Ivan
AU - Kovacs, Attila
AU - MacChia, Giovanni La
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.
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.
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U2 - 10.1021/jp1016328
DO - 10.1021/jp1016328
M3 - Article
C2 - 20329784
AN - SCOPUS:77952335400
SN - 1089-5639
VL - 114
SP - 6007
EP - 6015
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 19
ER -