THE FULL MAPPING OF LOW-LYING EXCITED STATE RELAXATION DYNAMIC PATHWAYS FOR ACETOPHENONE
DOI:
https://doi.org/10.24193/subbchem.2021.3.15Keywords:
acetophenone, conical intersection, intersystem crossing, spin-orbit coupling, deactivation pathway.Abstract
Several relaxation pathways of the low-lying electronic excited state dynamics for acetophenone including also the singlet-triplet intersystem crossings were studied. The multireference Hartree-Fock and second order perturbation theory methods together with def2-tzvp basis set were used to characterize the equilibrium geometries and the crossing points between different potential energy surfaces (PES) up to the third excited state level considering both the singlet and triplet spin states. The electronic deactivation pathways studies reveal that the acetophenone shows several possible deactivation channels but their occurring probability strongly depends on the local profile of the PES of the intermediate states.References
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