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The atoms in molecules (AIM) theory may be used to derive atomic charges, atomic volumes and molecular dipole moments from the charge density. The theory is applied to theoretical periodic Hartree–Fock (PHF), density-functional (DFT) and experimental X-ray densities of p-nitroaniline using the program TOPOND and a newly developed program, TOPXD, for topological analysis of densities described by the Coppens–Hansen multipole formalism. Results show that, like dipole moments derived directly from the multipole refinement, AIM-derived atomic and molecular moments are dependent on the multipole model used. As expected, large differences are found between charges derived from the monopole parameters and those from AIM analysis of the experimental model density. Differences between the κ′-restricted multipole model (KRMM) and the unrestricted multipole model (UMM) results are preserved …