Assigning Photoelectron Spectra of Transition Metal Organometallic Complexes on the Basis of Kohn−Sham Orbital Energies
Author:
Affiliation:
1. Eötvös Loránd University, 1/A Pázmány Péter sétány, Budapest 1117, Hungary
Publisher
American Chemical Society (ACS)
Subject
Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/om060067g
Reference50 articles.
1. Geometry and electronic structure of bis(tetrahydridoborato)bis(cyclopentadienyl)zirconium(IV)
2. A Quantum Chemical View of Density Functional Theory
3. Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials
4. The analog of Koopmans’ theorem in spin-density functional theory
5. Physical interpretation and evaluation of the Kohn–Sham and Dyson components of the ε–I relations between the Kohn–Sham orbital energies and the ionization potentials
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