Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes.
- Tecmer P Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
- Gomes AS Laboratoire PhLAM, CNRS, UMR 8523, Université de Lille 1, Bât P5, F-59655 Villeneuve d'Ascq Cedex, France.
- Knecht S ETH Zürich, Laboratory of Physical Chemistry, Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.
- Visscher L Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
- 2014-08-03
Published in:
- The Journal of chemical physics. - 2014
English
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).
- Language
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- English
- Open access status
- bronze
- Identifiers
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- DOI 10.1063/1.4891801
- PMID 25084873
- Persistent URL
- https://sonar.ch/global/documents/143406
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