期刊
JOURNAL OF CHEMICAL PHYSICS
卷 141, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4891801
关键词
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资金
- Natural Sciences and Engineering Research Council of Canada
- Netherlands Organization for Scientific Research (NWO)
- European Commission
- French supercomputer facility CINES
- French supercomputer facility CCRT
- French National Research Agency
- Danish Natural Science Research Council
We present a study of the electronic structure of the [UO2](+), [UO2](2+), [UO2](3+), NUO, [NUO](+), [NUO](2+), [NUN](-), NUN, and [NUN](+) molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity). (C) 2014 AIP Publishing LLC.
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