1.3 Modelling Radicals and Their Reactivities

Autor: E. Derat, B. Braïda

Publikováno v: Free Radicals: Fundamentals and Applications in Organic Synthesis 1

In this chapter, the application of computational quantum mechanical methods to the understanding of radical reactions is introduced. For radical reactions, access to electronic configurations through quantum chemical calculations allows rationalizat

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::5ba3535fb56e46acc63a0d83c41f2424
https://doi.org/10.1055/sos-sd-234-00031

Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials

Autor: B. Braïda, Evert Jan Baerends, Oleg V. Gritsenko

Publikováno v: Gritsenko, O V, Braida, B & Baerends, E J 2003, ' Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials ', Journal of Chemical Physics, vol. 119, no. 4, pp. 1937-1950 . https://doi.org/10.1063/1.1582839
Journal of Chemical Physics, 119(4), 1937-1950. American Institute of Physics Publising LLC

Theoretical and numerical insight is gained into the e–I relations between the Kohn–Sham orbital energies ei and relaxed vertical ionization potentials (VIPs) Ij, which provide an analog of Koopmans’ theorem for density functional theory. The K

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::184d0f8dd783087b90d433df39fadba5
https://doi.org/10.1063/1.1582839

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