Geodesic costs on a scalar field over the periodic table predict diatomic bond dissociation energies

Read the full article See related articles

Discuss this preprint

Start a discussion What are Sciety discussions?

Listed in

This article is not in any list yet, why not save it to one of your lists.
Log in to save this article

Abstract

We construct a scalar configuration field Φ on the periodic table lattice from z-score-normalized first ionization energy and covalent radius, with a single cou- pling parameter λ fixed a priori. Geodesic costs computed on this field via Dijkstra’s algorithm predict experimental diatomic bond dissociation energies D0 for 201 diatomics at Spearman ρ = −0.325 (95% CI: [−0.462, −0.180], p < 10−5), outperforming both Manhattan and Euclidean distance baselines without molecular orbital theory, fitted regression, or element-pair-specific parameters. On the sparser gradient-magnitude cost field, the correlation strengthens to ρ = −0.633 (p < 10−7, N = 60). The field’s curvature (second differ- ence along atomic number) also correlates with Pearson–Parr chemical hardness at r = −0.830 (95% CI: [−0.947, −0.604], p < 10−9, N = 35). A 16-configuration ablation study confirms robustness across λ ∈ [0.5, 2.0], connectivity, and cost-field choices. We do not propose this framework as a com- petitor to quantum chemical calculations of bond energies; rather, we present it as evidence that the periodic table possesses intrinsic differential-geometric structure from which chemical observables can be recovered without reference to electronic wavefunctions.

Article activity feed