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Title: Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

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 (CBS) limit using new all-electron correlation consistent basis sets. The latter were carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons have 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. As a result, 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 IP 3 through IP 6.
Authors:
 [1] ;  [1] ; ORCiD logo [1]
  1. Washington State Univ., Pullman, WA (United States)
Publication Date:
Grant/Contract Number:
SC0008501; FG02-12ER16329
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 18; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Washington State Univ., Pullman, WA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; uranium atom; ionization potentials; ab initio; electron correlation calculations; spin orbit interactions; quantum electrodynamic effects; basis sets
OSTI Identifier:
1224351
Alternate Identifier(s):
OSTI ID: 1225818

Bross, David H., Parmar, Payal, and Peterson, Kirk A.. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom. United States: N. p., Web. doi:10.1063/1.4935375.
Bross, David H., Parmar, Payal, & Peterson, Kirk A.. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom. United States. doi:10.1063/1.4935375.
Bross, David H., Parmar, Payal, and Peterson, Kirk A.. 2015. "Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom". United States. doi:10.1063/1.4935375. https://www.osti.gov/servlets/purl/1224351.
@article{osti_1224351,
title = {Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom},
author = {Bross, David H. and Parmar, Payal and Peterson, Kirk A.},
abstractNote = {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 (CBS) limit using new all-electron correlation consistent basis sets. The latter were carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons have 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. As a result, 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.},
doi = {10.1063/1.4935375},
journal = {Journal of Chemical Physics},
number = 18,
volume = 143,
place = {United States},
year = {2015},
month = {11}
}