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

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 (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.

Authors:

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

^[1]

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

Publication Date:: Thu Nov 12 00:00:00 EST 2015

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

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

OSTI Identifier:: 1224351

Alternate Identifier(s):: OSTI ID: 1225818

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

Resource 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)

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

Citation Formats


                    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., 2015. 
Web.  doi:10.1063/1.4935375.

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                    Bross, David H., Parmar, Payal, & Peterson, Kirk A. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom.  United States.  https://doi.org/10.1063/1.4935375

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                    Bross, David H., Parmar, Payal, and Peterson, Kirk A. Thu .  
"Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom".  United States.  https://doi.org/10.1063/1.4935375.  https://www.osti.gov/servlets/purl/1224351.

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@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         = {Thu Nov 12 00:00:00 EST 2015},

  month        = {Thu Nov 12 00:00:00 EST 2015}

}

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Works referencing / citing this record:

A computational chemist's guide to accurate thermochemistry for organic molecules: A computational chemist's guide to accurate thermochemistry for organic molecules
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Karton, Amir
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 6, Issue 3
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Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr
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Feng, Rulin; Peterson, Kirk A.
The Journal of Chemical Physics, Vol. 147, Issue 8
DOI: 10.1063/1.4994725

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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 ionizationmore »« less
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Title: Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

Abstract

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An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian journal, February 1994

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr journal, October 2006

The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application journal, August 2003

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Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients journal, June 1993

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