Abstract
Richard Bader summarized his longstanding studies dealing with development of the quantum theory of atoms in molecules and crystals (QTAMC) in his classic book published in 1990 [1]. He demonstrated that the ground-state electron density rðrÞ, its gradient vector field, ‘rðrÞ, and the Laplacian field, ‘rðrÞ, enable definition of bond paths, the lines of maximum electron density linking some of the nuclei, which can be identified at the equilibrium geometry, with the chemical bonds, and enable characterization of the type of these bonds in molecules and crystals. Originally, QTAMC was developed using electron density calculated from the wavefunctions. Later, it was demonstrated [2–5] that electron density derived from results from accurate X-ray, g-ray, and synchrotron radiation diffraction experiments could also be analyzed in the same manner. Initial application of QTAMC to the experimental electron density of compounds with different types of chemical bond [6–11] showed that this function has a similar topology and the same set of critical points as quantum-mechanical r. Thus, the experimental electron density seems to be suitable for the QTAMC analysis of bonding in molecules and crystals, with electron density deduced from the wavefunctions. This approach is now widely used for exploration of experimental features of electron density; a thorough review of the results obtained from this type of work is available elsewhere [12–19]. In addition to electron density and its derivatives, Bader has also described the role of the positively-defined electronic kinetic energy density:
Published Version
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