On October 14, 2021, Pomogaev, Vladimir; Lee, Seunghoon; Shaik, Sason; Filatov, Michael; Choi, Cheol Ho published an article.Electric Literature of 65-71-4 The title of the article was Exploring Dyson’s Orbitals and Their Electron Binding Energies for Conceptualizing Excited States from Response Methodology. And the article contained the following:
The MO concept is a useful tool, which relates the mol. ground-state energy with the energies (and occupations) of the individual orbitals. However, anal. of the excited states from linear response computations is performed in terms of the initial state MOs or some other forms of orbitals, e.g., natural or natural transition orbitals. Because these orbitals lack the resp. energies, they do not allow developing a consistent orbital picture of the excited states. Herein, we argue that Dyson’s orbitals enable description of the response states compatible with the concepts of MO theory. The Dyson orbitals and their energies obtained by mixed-reference spin-flip time-dependent d. functional theory (MRSF-TDDFT) for the response ground state are remarkably similar to the canonical MOs obtained by the usual DFT calculation For excited states, the Dyson orbitals provide a chem. sensible picture of the electronic transitions, thus bridging the chasm between orbital theory and response computations. The experimental process involved the reaction of 5-Methylpyrimidine-2,4(1H,3H)-dione(cas: 65-71-4).Electric Literature of 65-71-4
The Article related to dyson orbital electron binding energy excited state response methodol, General Physical Chemistry: General Theories and other aspects.Electric Literature of 65-71-4
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Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia