Abstract
This chapter describes the initial development and applications of gradient bundle (GB) analysis, which is a natural extension of the quantum theory of atoms in molecules (QTAIM). The decomposition of atomic basins into smaller GBs allows for a higher resolution picture of chemical interactions within the charge density framework. Gradient bundles are bounded by zero-flux surfaces (ZFSs) in the gradient of the charge density, meaning they have well-defined energies. The structure of GBs provides an avenue for detecting the locations of valence electrons, corresponding to reactive regions in a molecule. The number of electrons in bonding regions, which are defined by the lowering of kinetic energy in GBs, has been found to correlate to bond dissociation energies of diatomic molecules. Site reactivity can be understood by observing the motion of ZFSs bounding gradient bundles and by calculating condensed GB Fukui functions. Electrophilic attack can be predicted from the ground state charge density alone by observing the volumes of GBs. The curvature of ZFSs bounding GBs may also provide information for predicting how electric fields rearrange the charge density and can lead to reactions being catalyzed.
Published Version
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