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Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes.
- Source :
-
Journal of Chemical Physics . 7/28/2014, Vol. 141 Issue 4, p1-4. 4p. 4 Charts, 1 Graph. - Publication Year :
- 2014
-
Abstract
- 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). [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 141
- Issue :
- 4
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 97313219
- Full Text :
- https://doi.org/10.1063/1.4891801