Molecular electronic structure in one-dimensional Coulomb systems
Chemical Physics
2017-05-01 v1 Computational Physics
Abstract
Following two recent papers [Phys. Chem. Chem. Phys. 2015, \textbf{17}, 3196; Mol. Phys. 2015, \textbf{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.
Cite
@article{arxiv.1701.02391,
title = {Molecular electronic structure in one-dimensional Coulomb systems},
author = {Caleb J. Ball and Pierre-François Loos and P. M. W. Gill},
journal= {arXiv preprint arXiv:1701.02391},
year = {2017}
}
Comments
26 pages, 8 figures, 5 tables