Rocha, C. M. R. Li, Jing J. C. Varandas, A. Difficulties and Virtues in Assessing the Potential Energy Surfaces of Carbon Clusters via DMBE Theory: Stationary Points of C<sub>κ</sub> (κ = 2–10) at the Focal Point The previously reported potential energy surfaces (PESs) of ground-state singlet C<sub>3</sub> and triplet C<sub>4</sub> are here utilized as input for the construction of approximate cluster expansions for larger C<sub>κ</sub> (κ = 5–10) species. Relying primarily on the double many-body expansion (DMBE) approach, global potentials are obtained by summing the total interaction energies of all atomic subclusters up to four-body terms. The notable capability of the final forms in predicting good estimates of the linear global minima and their thermochemical/structural properties may provide important insights into the structure-determining nature of the (2 + 3 + 4) terms. The main difficulties and virtues in assessing C<sub>κ</sub>’s via DMBE theory are analyzed and new prospects given for the construction of global reliable PESs for the target species. four-body terms;Stationary Points;DMBE Theory;PES;triplet C 4;structure-determining nature;Focal Point;Carbon Clusters;DMBE theory;cluster expansions;target species;interaction energies;construction;energy surfaces;ground-state singlet C 3;Potential Energy Surfaces;many-body expansion 2019-01-11
    https://acs.figshare.com/articles/journal_contribution/Difficulties_and_Virtues_in_Assessing_the_Potential_Energy_Surfaces_of_Carbon_Clusters_via_DMBE_Theory_Stationary_Points_of_C_sub_sub_2_10_at_the_Focal_Point/7638182
10.1021/acs.jpca.8b11632.s001