New insight to the catechol photochemistry: The role of different monomer and dimer configurations in radiationless decay of S1 electronic excited state
Abstract:The equilibrium geometries of the ground and first electronic excited states as well as the radiationless deactivation channels of catechol in its monomer and dimer configuration have been investigated using the standard linear-response and the spin-flipped TDDFT methods as well as by the similarity transformed equation-of-motion coupled cluster built with the domain-based local pair natural orbitals (DLPNO-STEOM-CCSD). For the monomer, it was found that there is a new conical intersection geometry that can ex… Show more
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