Title: Theoretical study of the electronic spectra of neutral and cationic NpO and NpO2
Authors: KOVACS ATTILAINFANTE Ivan
Citation: JOURNAL OF CHEMICAL PHYSICS vol. 143 p. 074305
Publisher: AMER INST PHYSICS
Publication Year: 2015
JRC N°: JRC95961
ISSN: 0021-9606
URI: http://scitation.aip.org/content/aip/journal/jcp/143/7/10.1063/1.4928588
http://dx.doi.org/10.1063/1.4928588
http://publications.jrc.ec.europa.eu/repository/handle/JRC95961
DOI: 10.1063/1.4928588
Type: Articles in periodicals and books
Abstract: The electronic spectra of neutral NpO and NpO2 as well as of their mono- (NpO+, NpO2+) and dications (NpO2+, NpO22+) were studied using multiconfigurational relativistic quantum chemical calculations at the CASSCF/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. 35000 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 NpO22+.
JRC Directorate:Nuclear Safety and Security

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