In this work, the 2s + 2s (face-to-face) prototypical example of a photochemical reaction has been re-examined to characterize the evolution of chemical bonding. The analysis of the electron localization function (as an indirect measure of the Pauli principle) along the minimum energy path provides strong evidence supporting that CC bond formation occurs not in the excited state but in the ground electronic state after crossing the rhombohedral S1/S0conical intersection.
|Number of pages||9|
|Journal||Physical Chemistry Chemical Physics|
|Publication status||Published - 28 Sept 2021|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry