caa a22 4500 605487820 CHVBK 20210128100452.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00214-015-1717-4 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1717-4 Atoms and bonds in molecules: topology and properties [Elektronische Daten] [Jessica Besaw, Peter Warburton, Raymond Poirier] 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 define 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 quantifies 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. Springer-Verlag Berlin Heidelberg, 2015 Atoms in molecules nationallicence Bonds in molecules nationallicence Molecular radial electron density nationallicence Topology nationallicence Besaw Jessica Department of Chemistry, Memorial University, A1B 3X7, St. John's, NL, Canada aut Warburton Peter Department of Chemistry, Memorial University, A1B 3X7, St. John's, NL, Canada aut Poirier Raymond Department of Chemistry, Memorial University, A1B 3X7, St. John's, NL, Canada aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/10(2015-10-01), 1-15 1432-881X 134:10<1 2015 134 214 https://doi.org/10.1007/s00214-015-1717-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1717-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Besaw Jessica Department of Chemistry, Memorial University, A1B 3X7, St. John's, NL, Canada aut NATIONALLICENCE 700 1- Warburton Peter Department of Chemistry, Memorial University, A1B 3X7, St. John's, NL, Canada aut NATIONALLICENCE 700 1- Poirier Raymond Department of Chemistry, Memorial University, A1B 3X7, St. John's, NL, Canada aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/10(2015-10-01), 1-15 1432-881X 134:10<1 2015 134 214