Work

Molecular electronic structure in one-dimensional Coulomb systems

Year: 2017

Type: article

Abstract: Following two recent papers [Phys. Chem. Chem. Phys., 2015, 17, 3196; Mol. Phys., 2015, 113, 1843], we perform a larger-scale study of chemical structure in one dimension (1D). We identify a wide, and occasionally surprising, variety of stable 1D compounds (from diatomics to tetra-atomics) as well as a small collection of stable polymeric structures. We define the exclusion potential, a 1D analogue of the electrostatic potential, and show that it can be used to rationalise the nature of bonding within molecules. This allows us to construct a small set of simple rules which can predict whether a putative 1D molecule should be stable.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/c6cp06801d

Authors: Caleb J. Ball, Pierre-François Loos, Peter M. W. Gill

Institution: Australian National University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funder: Australian Research Council

Awards: Generalised density functional theory for accurate chemistry, Thinking outside the box: spherical geometry in chemistry and physics, Accurate quantum chemistry via quadrature and resolution