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Sign reversal of the spin-orbit constant for the C³Πᵤ state of N₂

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dc.contributor.authorNdome, H.
dc.contributor.authorHochlaf, M.
dc.contributor.authorLewis, B. R.
dc.contributor.authorHeays, Alan
dc.contributor.authorGibson, S. T.
dc.contributor.authorLefebvre-Brion, H.
dc.date.accessioned2015-11-23T05:03:54Z
dc.date.available2015-11-23T05:03:54Z
dc.date.issued2008-10-24
dc.date.updated2016-02-24T10:39:43Z
dc.description.abstractAb initio calculations are performed at the multireference configuration-interaction level of theory on the diagonal spin-orbit functions for the lowest non-Rydberg states of ³Πᵤ symmetry in molecular nitrogen. Spin-orbit constants deduced from the ab initio results confirm the recent suggestion, based on new experimental results, that the C³Πᵤ state of N₂, long known to be regular in the region of its potential-energy curve minimum, becomes inverted at higher energies. By removing the effects of the crossing C′ ³Πᵤ state, it is shown that Av for the C state changes sign from positive to negative near v=8, corresponding to a change in principal molecular-orbital configuration from (1σg)²(1σu)²(2σg)²(2σu)(3σg)²(1πu)⁴(1πg) to (1σg)²(1σu)²(2σg)²(2σu)²(3σg)(1πu)³(1πg)² at an internuclear distance near 1.4 Å.
dc.description.sponsorshipThis work was supported by the Australian Research Council Discovery Program under Grant Nos. DP0558962 and DP0773050.en_AU
dc.identifier.issn0021-9606en_AU
dc.identifier.urihttp://hdl.handle.net/1885/16617
dc.publisherAmerican Institute of Physics (AIP)
dc.relationhttp://purl.org/au-research/grants/arc/DP0558962
dc.relationhttp://purl.org/au-research/grants/arc/DP0773050
dc.rightshttp://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 23/11/15). Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.2990658
dc.sourceThe Journal of Chemical Physics
dc.subjectKeywords: Orbits; Sulfur compounds; Ab initio; Ab initio calculations; Energy curves; Interaction levels; Internuclear distances; Molecular nitrogens; Multireference configurations; Orbital configurations; Sign reversals; Spin dynamics
dc.titleSign reversal of the spin-orbit constant for the C³Πᵤ state of N₂
dc.typeJournal article
local.bibliographicCitation.issue16en_AU
local.bibliographicCitation.lastpage4
local.bibliographicCitation.startpage164307en_AU
local.contributor.affiliationNdome, H., Université Paris-Est, Franceen_AU
local.contributor.affiliationHochlaf, M., Université Paris-Est, Franceen_AU
local.contributor.affiliationLewis, Brenton, College of Physical and Mathematical Sciences, CPMS Research School of Physics and Engineering, Atomic and Molecular Physics Laboratories, The Australian National Universityen_AU
local.contributor.affiliationHeays, Alan, College of Physical and Mathematical Sciences, CPMS Research School of Physics and Engineering, Atomic and Molecular Physics Laboratories, The Australian National Universityen_AU
local.contributor.affiliationGibson, Stephen, College of Physical and Mathematical Sciences, CPMS Research School of Physics and Engineering, Atomic and Molecular Physics Laboratories, The Australian National Universityen_AU
local.contributor.affiliationLefebvre-Brion, H, Universite Paris-Sud, Franceen_AU
local.contributor.authoruidu7901135en_AU
local.description.notesImported from ARIESen_AU
local.identifier.absfor020201en_AU
local.identifier.ariespublicationu4169254xPUB168en_AU
local.identifier.citationvolume129en_AU
local.identifier.doi10.1063/1.2990658en_AU
local.identifier.essn1089-7690en_AU
local.identifier.scopusID2-s2.0-55349129947
local.identifier.thomsonID000260572300029
local.publisher.urlhttps://www.aip.org/en_AU
local.type.statusPublished Versionen_AU

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