The He(I) photoelectron spectra of gaseous (CuCl)3, (CuBr)3, (AgCl)3, (AgBr)3, and (AgI)3

MacNaughton, R.M.; Allen, J. D.; Schweitzer, George K.

doi:10.1016/0368-2048(80)80026-0

Cited by 7 publications

(2 citation statements)

References 5 publications

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“…Average experimental uncertainties are about 0.1 eV for the IE, 0.2 eV for the EA, and 0.1 eV for the quasiparticle gap (see Supporting Information). For example, the ionization energy of Ag 3 I 3 is systematically underestimated by about 1 eV by all theory levels applied here, with the exception of Hartree–Fock, compared to the vertical experimental value of 10.43 eV from ref , but it agrees much better with a different experimental value of 9.2 eV from ref . For CuF, the experimentally measured ionization energies scatter between 8.6 and 10.9 eV, a range that includes all our many-body results.…”

Section: Discussionsupporting

confidence: 84%

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Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules

Körbel

Boulanger

Duchemin

et al. 2014

J. Chem. Theory Comput.

109

115

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We study the electronic and optical properties of 39 small molecules containing transition metal atoms and 7 others related to quantum-dots for photovoltaics. We explore in particular the merits of the many-body GW formalism, as compared to the ΔSCF approach within density functional theory, in the description of the ionization energy and electronic affinity. Mean average errors of 0.2-0.3 eV with respect to experiment are found when using the PBE0 functional for ΔSCF and as a starting point for GW. The effect of partial self-consistency at the GW level is explored. Further, for optical excitations, the Bethe-Salpeter formalism is found to offer similar accuracy as time-dependent DFT-based methods with the hybrid PBE0 functional, with mean average discrepancies of about 0.3 and 0.2 eV, respectively, as compared to available experimental data. Our calculations validate the accuracy of the parameter-free GW and Bethe-Salpeter formalisms for this class of systems, opening the way to the study of large clusters containing transition metal atoms of interest for photovoltaic applications.

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Section: Discussionsupporting

confidence: 84%

“…Experimental numbers used for comparison, taken from refs , , and − , are averaged. The spread of the experimental data is given in the Supporting Information.…”

Section: Methods and Computational Detailsmentioning

confidence: 99%