Molecular electronic structure in one-dimensional Coulomb systems.

Autor: Ball CJ; Research School of Chemistry, Australian National University, Canberra ACT 2601, Australia. caleb.ball@anu.edu.au pf.loos@anu.edu.au peter.gill@anu.edu.au., Loos PF; Research School of Chemistry, Australian National University, Canberra ACT 2601, Australia. caleb.ball@anu.edu.au pf.loos@anu.edu.au peter.gill@anu.edu.au., Gill PM; Research School of Chemistry, Australian National University, Canberra ACT 2601, Australia. caleb.ball@anu.edu.au pf.loos@anu.edu.au peter.gill@anu.edu.au.
Jazyk: angličtina
Zdroj: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2017 Feb 01; Vol. 19 (5), pp. 3987-3998.
DOI: 10.1039/c6cp06801d
Abstrakt: 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.
Databáze: MEDLINE