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Atoms and bonds in molecules: topology and properties

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Abstract

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.

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Acknowledgments

We gratefully acknowledge the support of the Natural Sciences and Engineering Council of Canada and the Atlantic Excellence Network (ACEnet) and Compute Canada for the computer time. We would also like to dedicate this paper to Marco Häser, who was the first to define molecular radial density [21]. The authors express their best wishes to Peter Surjan on the occasion of his 60th birthday.

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Authors and Affiliations

  1. Department of Chemistry, Memorial University, St. John’s, NL, A1B 3X7, Canada

    Jessica E. Besaw, Peter L. Warburton & Raymond A. Poirier

Authors
  1. Jessica E. Besaw
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  2. Peter L. Warburton
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  3. Raymond A. Poirier
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Correspondence to Raymond A. Poirier.

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Published as part of the special collection of articles “Festschrift in honour of P. R. Surjan”.

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214_2015_1717_MOESM1_ESM.pdf

Analytical derivation of \(\nabla \rho _{\mathrm{rad}}\) and \(\nabla ^2\rho _{\mathrm{rad}}\), larger versions of several figures, additional topology figures, and more tables of properties of molecular atoms and bonds are provided in the supporting information. (pdf 80842 KB)

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Besaw, J.E., Warburton, P.L. & Poirier, R.A. Atoms and bonds in molecules: topology and properties. Theor Chem Acc 134, 117 (2015). https://doi.org/10.1007/s00214-015-1717-4

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  • DOI: https://doi.org/10.1007/s00214-015-1717-4

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