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This study characterizes the conical intersection between the S1 and S2 states of pyrazine using advanced quantum chemical methods, specifically ab initio multiconfiguration self-consistent-field (CASSCF) and multireference configuration interaction (MRCI) techniques. The potential-energy surfaces of the three lowest singlet states are calculated, revealing a multidimensional conical intersection influenced by specific vibrational modes. The findings provide a basis for improved understanding of the electro

Author

gabrielgpinto

Language

EN