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. 2014 Nov 26;5:5589. doi: 10.1038/ncomms6589

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(a) Reconstructed valence electron densities obtained via the restricted Q-reconstruction method, and (b) the pericyclic electron densities (ρ_peri(r; R)) obtained via partitioning the total electron densities for the Cope rearrangement of semibullvalene via tunnelling. (c) Reconstructed valence electron densities, and (d) ρ_peri(r; R) for the over-the-barrier reaction. The electron densities are in the y−z plane at pump-probe delay times 0, T/4, T/2, 3T/4 and T. ρ_peri(r; R) accounts for the six rearranging valence electrons according to the Lewis structures (cf. Fig. 1b). The reconstruction of the densities is performed using scattering intensity information up to |Q_limited|=3.4 Å⁻¹ from the full time-resolved scattering patterns as shown in Fig. 2. The electron density is given in units of number of electrons per Å².