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Theoretical study of the electronic spectra of neutral and cationic NpO and NpO2
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See supplementary material at http://dx.doi.org/10.1063/1.4928588
for tables including some computational technical details and the relative energies, spectroscopic terms, major components, and characteristic orbital populations of the SF and SO states from the present calculations.[Supplementary Material]
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The electronic spectra of neutral NpO and NpO2 as well as of their mono- (NpO+, NpO2
+) and dications (NpO2+, NpO2
2+) were studied using multiconfigurational relativistic quantum chemical calculations at the complete active space self-consistent field/CASPT2 level of theory taking into account spin-orbit coupling. The active space included 16 orbitals: all the 7s, 6d, and 5f orbitals of neptunium together with selected orbitals of oxygen. The vertical excitation energies on the ground state geometries have been computed up to ca. 35 000 cm−1. The gas-phase electronic spectra were evaluated on the basis of the computed Einstein coefficients at 298 K and 3000 K. The computed vertical transition energies show good agreement with previous condensed-phase results on NpO2
+ and NpO2
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