Ultrafast internal conversion in 4-aminobenzonitrile occurs sequentially along the seam - Université de Montpellier
Article Dans Une Revue Chemical Physics Année : 2018

Ultrafast internal conversion in 4-aminobenzonitrile occurs sequentially along the seam

Résumé

Upon UV light absorption, 4-aminobenzonitrile undergoes an ultrafast radiationless decay process from a charge-transfer state to a locally-excited state. This pathway proceeds through an extended seam of conical intersections between the second- and first-excited singlet electronic states. Quantum dynamics simulations show that planar geometries dominate the earlier times (<20 fs), after which the whole seam becomes explored, as the wavepacket spreads and breathes along both sides of the unstable ridge with respect to the amino-bending coordinate.
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Dates et versions

hal-01838605 , version 1 (22-10-2023)

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Pedro J. Castro, Aurelie Perveaux, David Lauvergnat, Mar Reguero, Benjamin Lasorne. Ultrafast internal conversion in 4-aminobenzonitrile occurs sequentially along the seam. Chemical Physics, 2018, 509, pp.30 - 36. ⟨10.1016/j.chemphys.2018.03.013⟩. ⟨hal-01838605⟩
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