Journal article
Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom
The Journal of chemical physics, Vol.143(18), pp.184308-184308
11/14/2015
Handle:
https://hdl.handle.net/2376/117287
PMID: 26567663
Abstract
The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP3 through IP6.
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Details
- Title
- Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom
- Creators
- David H Bross - Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USAPayal Parmar - Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USAKirk A Peterson - Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA
- Publication Details
- The Journal of chemical physics, Vol.143(18), pp.184308-184308
- Academic Unit
- Chemistry, Department of
- Publisher
- United States
- Identifiers
- 99900547952601842
- Language
- English
- Resource Type
- Journal article