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• W1984720512 abstract "By integrating the results of MS-CASPT2/CASSCF and TD-PBE0 calculations, we propose a mechanism for the decay of the excited dark state in pyrimidine, fully consistent with all the available experimental results. An effective conical intersection (CI-nπ) exists between the spectroscopic π/π* excited state (Sπ) and a dark n/π* state (Sn), and a fraction of the population decays to the minimum of Sn (Sn-min). The conical intersection between Sn and the ground-state is not involved in the decay mechanism, because of its high energy gap with respect to Sn-min. On the other hand, especially in hydrogen bonding solvents, the energy gap between Sn-min and CI-nπ is rather small. After thermalization in Sn-min, the system can thus recross CI-nπ and then quickly proceed on the Sπ barrierless path toward the conical intersection with the ground state." @default.
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• W1984720512 date "2008-08-14" @default.
• W1984720512 modified "2023-10-18" @default.
• W1984720512 title "The Decay from the Dark nπ* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water" @default.
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• W1984720512 doi "https://doi.org/10.1021/jp804785p" @default.
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