Dresden 2026 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 29: Emerging Topics in Chemical and Polymer Physics, New Instruments and Methods III

CPP 29.2: Vortrag

Dienstag, 10. März 2026, 14:15–14:30, ZEU/0255

Synergistic and unique information reveals multicentre bonding and geometry — •Kyunghoon Han, Miguel Galleogos Gonzalez, and Alexandre Tkatchenko — University of Luxembourg, Luxembourg, Luxembourg

Classical bonding measures and entropy maps are mostly pairwise, obscuring cooperative effects. We introduce a Partial Information Decomposition of bond character built from standard density-functional and coupled-cluster data. Fragment electron- and spin-number distributions along a coordinate define a simple label (covalent, ionic, multicenter), and information about that label is separated into redundant (shared), unique (single-fragment), and synergistic (joint-only) parts. Treating bond character as a geometric response, small perturbations yield a synergy profile that pinpoints where cooperation emerges and how it evolves. The profile rises at the onset of sharing in diatomic hydrogen, is maximal for the central bond of bicyclo[1.1.1]propellane only when the bridgeheads and the three methylene groups are taken together, and peaks at the square geometry of cyclobutadiene before dropping with bond alternation. Benchmarks against density, orbital, energy, and machine-learning descriptors show where PID adds explanatory power and, for ordinary two-center bonds far from dissociation, why it is near-zero with detectable exceptions only when the two atoms are the same.

Keywords: chemical bond; bond geometry; multicenter bonding; partial information decomposition (PID); information theory