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Molecular electronic structure in one-dimensional Coulomb systems

Ball, Caleb; Loos, Pierre-Francois; Gill, Peter

Description

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...[Show more]

dc.contributor.authorBall, Caleb
dc.contributor.authorLoos, Pierre-Francois
dc.contributor.authorGill, Peter
dc.date.accessioned2020-12-20T20:57:20Z
dc.date.available2020-12-20T20:57:20Z
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/1885/218233
dc.description.abstractFollowing 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.
dc.description.sponsorshipC. J. B. is grateful for an Australian Postgraduate Award. P. F. L. thanks the Australian Research Council for a Discovery Early Career Researcher Award (DE130101441) and a Discovery Project grant (DP140104071). P. M. W. G. thanks the Australian Research Council for funding (Grants no. DP140104071 and DP160100246).
dc.format.mimetypeapplication/pdf
dc.language.isoen_AU
dc.publisherRoyal Society of Chemistry
dc.rights© 2017 the Owner Societies
dc.sourcePhysical Chemistry Chemical Physics
dc.titleMolecular electronic structure in one-dimensional Coulomb systems
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume19
dc.date.issued2017
local.identifier.absfor030699 - Physical Chemistry not elsewhere classified
local.identifier.ariespublicationa383154xPUB8167
local.type.statusPublished Version
local.contributor.affiliationBall, Caleb, College of Science, ANU
local.contributor.affiliationLoos, Pierre-Francois, College of Science, ANU
local.contributor.affiliationGill, Peter, College of Science, ANU
local.description.embargo2099-12-31
local.bibliographicCitation.issue5
local.bibliographicCitation.startpage3987
local.bibliographicCitation.lastpage3998
local.identifier.doi10.1039/c6cp06801d
dc.date.updated2020-11-23T10:50:22Z
local.identifier.scopusID2-s2.0-85016152385
local.identifier.thomsonID000395328100060
dc.relation.urihttp://purl.org/au-research/grants/arc/DE130101441
dc.relation.urihttp://purl.org/au-research/grants/arc/DP140104071
dc.relation.urihttp://purl.org/au-research/grants/arc/DP140104071
dc.relation.urihttp://purl.org/au-research/grants/arc/DP160100246
CollectionsANU Research Publications

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