Atoms and bonds in molecules: topology and properties
The atoms and bonds in molecules (ABIM) theory Warburton et al. (J Phys Chem A 115:852, 2011 ) partitions the molecular electron density into atomic and bonding regions using radial density. The concept is motivated by the radial distribution function of atoms which exhibit shell structure, where each shell contains a realistic number of electrons. In this paper, we defi ne molecular radial density and investigate its topology in 2D planes of halogens, diatomics, and hydrides. The terminology employed to classify the radial density topology of atoms and molecules is then presented. The ABIM model quantifi es both the molecular atom and bond. Here, we describe and calculate properties of ABIM and discuss how these properties correlate with expected trends. ABIM makes it possible to calculate the properties of atoms and bonds in molecules including number of electrons, shape, volume, dipole, and expectation values. The radial density model provides an intuitive description of ABIM.
KeywordsAtoms in molecules Bonds in molecules Molecular radial electron density Topology
Unable to display preview. Download preview PDF.