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Hetero-site Double Core Ionization Energies with Sub-electronvolt Accuracy from Delta-Coupled-Cluster Calculations.
Zheng, Xuechen; Liu, Junzi; Doumy, Gilles; Young, Linda; Cheng, Lan.
Afiliación
  • Zheng X; Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, United States.
  • Liu J; Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, United States.
  • Doumy G; Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Young L; Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Cheng L; Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, United States.
J Phys Chem A ; 124(22): 4413-4426, 2020 Jun 04.
Article en En | MEDLINE | ID: mdl-32255349
ABSTRACT
Benchmark scalar-relativistic delta-coupled-cluster calculations of hetero-site double core ionization energies of small molecules containing second-row elements are reported. The present study has focused on the high-spin triplet components of two-site double core-ionized states, which are single reference in character and consistent with the use of standard coupled-cluster methods. Contributions to computed double core ionization energies from electron-correlation and basis-set effects as well as corrections to the core-valence separation approximation have been analyzed. On the basis of systematic convergence of computational results with respect to these effects, delta-coupled-cluster calculations have been shown to be capable of providing accurate double core ionization energies with remaining errors estimated to be below 0.3 eV, and thus they are recommended for use to facilitate experimental studies of two-site double core-ionized states that are involved in X-ray pump/X-ray probe studies of electronic and molecular dynamics following inner shell ionization or excitation.

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Revista: J Phys Chem A Asunto de la revista: QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Revista: J Phys Chem A Asunto de la revista: QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos