Fig. 4: Theoretical versus experimental results of core-valence doubly ionized allene.
From: Symmetry breaking in core-valence double ionisation of allene
Theoretical calculations of the core-valence double ionisation energies of allene, in comparison to the experimental data, based on the ROHF methodology (a) and CASCI (b). CC and CT denote the central and terminal carbon, respectively. In (a) the bars were multiplied by 1 and 3 for singlet and triplet states, respectively, while in (b) the bars were multiplied by the coefficients squared of the configuration state function related to the core-valence state in the CI expansion. In the latter case, only the 2e and 1e bands were studied and the spin multiplicities are indicated. The calculated CASCI transition energies (b) were uniformly shifted by 3.1 eV, while the ROHF transition energies (a) are unshifted.
