期刊
MOLECULES
卷 21, 期 11, 页码 -出版社
MDPI
DOI: 10.3390/molecules21111603
关键词
computational theoretical chemistry; photochemistry; nonadiabatic dynamics; ultrafast processes; surface hopping; nucleobases; thymine
资金
- Aix-Marseille Initiative d'Excellence (A*MIDEX) grant - French Government Investissements [ANR-11-IDEX-0001-02]
- project Equip@Meso within the Investissements d'Avenir program [ANR-10-EQPX-29-01]
- Sloan Research Fellowship
- Natural Sciences and Engineering Research Council of Canada (NSERC)
After UV excitation, gas phase thymine returns to a ground state in 5 to 7 ps, showing multiple time constants. There is no consensus on the assignment of these processes, with a dispute between models claiming that thymine is trapped either in the first (S-1) or in the second (S-2) excited states. In the present study, a nonadiabatic dynamics simulation of thymine is performed on the basis of ADC(2) surfaces, to understand the role of dynamic electron correlation on the deactivation pathways. The results show that trapping in S-2 is strongly reduced in comparison to previous simulations considering only non-dynamic electron correlation on CASSCF surfaces. The reason for the difference is traced back to the energetic cost for formation of a CO pi bond in S-2.
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