Universal observable chemical bond analysis: gradient bundle decomposition of the electron charge density
Our curiosity-driven desire to "see" chemical bonds dates back at least one-hundred years, perhaps to antiquity.Sweeping improvements in the accuracy of measured and predicted electron charge densities, alongside our largely bondcentric understanding of molecules and materials, heighten this desire with means and significance. Energetic analysis of arbitrary regions of charge density is problematic, however, because electronic kinetic energy is ambiguous over such regions. If the flux of the charge density gradient is zero across the boundary of a region, then the ambiguity vanishes and such ...
(For more, see "View full record.")