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Author Kovács, Attila ♦ Infante, Ivan
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ABSORPTION SPECTRA ♦ CALCIUM 35 ♦ EINSTEIN COEFFICIENTS ♦ EXCITATION ♦ GROUND STATES ♦ L-S COUPLING ♦ NEPTUNIUM ♦ NEPTUNIUM OXIDES ♦ OXYGEN ♦ RELATIVISTIC RANGE ♦ SELF-CONSISTENT FIELD ♦ TEMPERATURE DEPENDENCE
Abstract The electronic spectra of neutral NpO and NpO{sub 2} as well as of their mono- (NpO{sup +}, NpO{sub 2}{sup +}) and dications (NpO{sup 2+}, NpO{sub 2}{sup 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{sup −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 NpO{sub 2}{sup +} and NpO{sub 2}{sup 2+}.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-08-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 7


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