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The electron affinity of the uranium atom.
Ciborowski, Sandra M; Liu, Gaoxiang; Blankenhorn, Moritz; Harris, Rachel M; Marshall, Mary A; Zhu, Zhaoguo; Bowen, Kit H; Peterson, Kirk A.
Afiliação
  • Ciborowski SM; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.
  • Liu G; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.
  • Blankenhorn M; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.
  • Harris RM; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.
  • Marshall MA; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.
  • Zhu Z; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.
  • Bowen KH; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.
  • Peterson KA; Department of Chemistry, Washington State University, Pullman, Washington 99162, USA.
J Chem Phys ; 154(22): 224307, 2021 Jun 14.
Article em En | MEDLINE | ID: mdl-34241193
ABSTRACT
The results of a combined experimental and computational study of the uranium atom are presented with the aim of determining its electron affinity. Experimentally, the electron affinity of uranium was measured via negative ion photoelectron spectroscopy of the uranium atomic anion, U-. Computationally, the electron affinities of both thorium and uranium were calculated by conducting relativistic coupled-cluster and multi-reference configuration interaction calculations. The experimentally determined value of the electron affinity of the uranium atom was determined to be 0.309 ± 0.025 eV. The computationally predicted electron affinity of uranium based on composite coupled cluster calculations and full four-component spin-orbit coupling was found to be 0.232 eV. Predominately due to a better convergence of the coupled cluster sequence for Th and Th-, the final calculated electron affinity of Th, 0.565 eV, was in much better agreement with the accurate experimental value of 0.608 eV. In both cases, the ground state of the anion corresponds to electron attachment to the 6d orbital.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Estados Unidos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Estados Unidos