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Difficulties and Virtues in Assessing the Potential Energy Surfaces of Carbon Clusters via DMBE Theory: Stationary Points of Cκ (κ = 2–10) at the Focal Point
journal contribution
posted on 2019-01-11, 00:00 authored by C. M.
R. Rocha, Jing Li, A. J. C. VarandasThe previously reported
potential energy surfaces (PESs) of ground-state
singlet C3 and triplet C4 are here utilized
as input for the construction of approximate cluster expansions for
larger Cκ (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 Cκ’s via DMBE theory are analyzed and new prospects
given for the construction of global reliable PESs for the target
species.