TY - JOUR
T1 - Molecular electronic structure in one-dimensional Coulomb systems
AU - Ball, Caleb J.
AU - Loos, Pierre François
AU - Gill, Peter M.W.
N1 - Publisher Copyright:
© 2017 the Owner Societies.
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85016152385&partnerID=8YFLogxK
U2 - 10.1039/c6cp06801d
DO - 10.1039/c6cp06801d
M3 - Article
SN - 1463-9076
VL - 19
SP - 3987
EP - 3998
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 5
ER -