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

Bross, David H.; Parmar, Payal; Peterson, Kirk A.

doi:10.1063/1.4935375

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

Journal Article · Thu Nov 12 00:00:00 EST 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4935375· OSTI ID:1224351

Bross, David H. ^[1]; Parmar, Payal ^[1];

^[1]

Washington State Univ., Pullman, WA (United States)

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.

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Research Organization:: Washington State Univ., Pullman, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0008501; FG02-12ER16329

OSTI ID:: 1224351

Alternate ID(s):: OSTI ID: 1225818

Journal Information:: Journal of Chemical Physics, Vol. 143, Issue 18; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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