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Min, Seung Kyu
Theoretical/Computational Chemistry Group for Excited State Phenomena
Research Interests
  • Excited state dynamics, photosynthesis, solarcell, light-driven molecular machine

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Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method

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Title
Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method
Author
Filatov, MichaelMin, Seung KyuKim, Kwang S.
Issue Date
201809
Publisher
TAYLOR & FRANCIS LTD
Citation
MOLECULAR PHYSICS, v., no., pp. -
Abstract
The dynamics of the ring opening in the state of cyclohexa-1,3-diene (CHD) is studied by a new direct mixed quantum-classical non-adiabatic dynamics approach which employs the decoherence-induced surface hopping based on the exact factorisation (DISH-XF) molecular dynamics method in connection with the state-interaction state-averaged spin-restricted ensemble-referenced Kohn–Sham (SI-SA-REKS, or SSR) electronic structure method. The critical species on the and PESs of CHD were studied using the SSR method and the minimum energy pathways (MEPs) were optimised. The obtained vertical excitation energies are in good agreement (within ca. 5–6 kcal/mol) with the experimental values. The optimised geometry of the / minimum energy conical intersection (MECI) agrees well with the previously obtained MSPT2 geometry. The DISH-XF/SSR non-adiabatic molecular dynamics (NAMD) simulations of ring opening in CHD predict the exponential decay constant  fs in a reasonable agreement with an experimental estimate (230±30 fs). The calculated product branching ratio (CHD:HT = 64:36) is in agreement with the recent experimental measurement (70:30). The NAMD trajectories are analysed in terms of the vibrational normal modes and the obtained branching ratio is explained by persistent stretching of the fissile bond when the trajectories propagate on the PES.
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DOI
http://dx.doi.org/10.1080/00268976.2018.1519200
ISSN
0026-8976
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