Controlling S₁decay in Fulvene

"Mapping the intersection space of the ground and first excited states of fulvene"

Bearpark MJ, Blancafort L, Paterson M, Molecular Physics, 2006, Vol: 104, Pages: 1033 - 1038, ISSN: 0026-8976
DOI: 10.1080/00268970500418265

Figure 1: The S₀/S₁ intersection seam in fulvene through which the system undergoes radiationless decay to the ground state.

Constrained optimizations in the space of S₁/S₀ intersection are used to map the seam of degeneracy at which the singlet-excited state of fulvene undergoes radiationless decay to the ground state. The relevant seam of intersection lies along a coordinate composed of methylene torsion and C-C bond inversion, and connects the conical intersection (CI) minima of C_2v and C₂ symmetry. These results are consistent with a previous second derivative analysis of the CI minima, and also with MMVB dynamics, for which decay to the ground state occurs at all twisted angles.

Figure 2: The S₀/S₁ intersection seam in fulvene showing the torsion and bond-inversion coordinates along which the seam lies

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Controlling S1decay in Fulvene

"Mapping the intersection space of the ground and first excited states of fulvene"

Controlling S₁decay in Fulvene