Theoretical study of the electronic spectra of neutral and cationic PaO and PaO2
The electronic spectra of neutral PaO and PaO2 and their mono- (PaO+, PaO2+) and dications (PaO2+, PaO22+) were studied by performing multiconfigurational quantum chemical calculations at the CASSCF/CASPT2 level of theory taking into account spin-orbit coupling. Including the protactinium 7s, 6d and 5f orbitals as well as selected orbitals of oxygen in the active space the vertical excitation energies at the ground state geometries have been computed up to ca. 36000 cm-1. The gas-phase electronic spectra at 298 K and 3000 K were evaluated on the basis of the computed oscillator strengths.
KOVACS Attila;
INFANTE Ivan;
GAGLIARDI Laura;
2013-12-12
SPRINGER/PLENUM PUBLISHERS
JRC86886
1040-0400,
http://link.springer.com/article/10.1007%2Fs11224-013-0251-z,
https://publications.jrc.ec.europa.eu/repository/handle/JRC86886,
10.1007/s11224-013-0251-z,
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