The Quantum Theory of Atoms in Molecules in Condensed Charge Density Space

By leveraging the fundamental doctrine of the quantum theory of atoms in molecules — the partitioning of the electron charge density (ρ) into regions bounded by surfaces of zero flux — we map the gradient field of ρ onto a two-dimensional space called the gradient bundle condensed charge density (ρ). The topology of appears to correlate with regions of chemical significance in ρ. The bond wedge is defined as the image in ρ of the basin of attraction in , analogous to the Bader atom, which is the basin of attraction in ρ. A bond bundle is defined as the union of bond wedges that share interatomic surfaces. We show that maxima in typically map to bond paths in ρ, though this is not necessarily always true. This observation addresses many of the concerns regarding the chemical significance of bond critical points and bond paths in the quantum theory of atoms in molecules.The accepted manuscript in pdf format is listed with the files at the bottom of this page. The presentation of the authors' names and (or) special characters in the title of the manuscript may differ slightly between what is listed on this page and what is listed in the pdf file of the accepted manuscript; that in the pdf file of the accepted manuscript is what was submitted by the author