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An Electron Momentum Spectroscopy and Density Functional Theory Study of the Outer Valence Electronic Structure of Stella-2,6-dione

Nixon, K L; Wang, Feng; Campbell, L.; Maddern, T; Winkler, D A; Gleiter, R.; Loeb, P; Weigold, Erich; Brunger, Michael J

Description

We report on the first electron momentum spectroscopy (EMS) study into the outer valence electronic structure of the ground electronic state for the organic molecule stella-2,6-dione (C8H8O2). Experimentally measured binding-energy spectra are compared against a He(Iα) photoelectron spectroscopy result, while our derived momentum distributions (MDs) are compared against corresponding results from the plane wave impulse approximation (PWIA) level calculations. These computations employed density...[Show more]

dc.contributor.authorNixon, K L
dc.contributor.authorWang, Feng
dc.contributor.authorCampbell, L.
dc.contributor.authorMaddern, T
dc.contributor.authorWinkler, D A
dc.contributor.authorGleiter, R.
dc.contributor.authorLoeb, P
dc.contributor.authorWeigold, Erich
dc.contributor.authorBrunger, Michael J
dc.date.accessioned2015-12-13T23:09:16Z
dc.identifier.issn0953-4075
dc.identifier.urihttp://hdl.handle.net/1885/86925
dc.description.abstractWe report on the first electron momentum spectroscopy (EMS) study into the outer valence electronic structure of the ground electronic state for the organic molecule stella-2,6-dione (C8H8O2). Experimentally measured binding-energy spectra are compared against a He(Iα) photoelectron spectroscopy result, while our derived momentum distributions (MDs) are compared against corresponding results from the plane wave impulse approximation (PWIA) level calculations. These computations employed density functional theory (DFT) basis states at the triple zeta valence polarization (TZVP) level, with a range of exchange-correlation (XC) functional. A detailed comparison between the experimental and PWIA DFT-XC/TZVP calculated MDs enabled us to evaluate the accuracy of the various functionals, the Becke-Perdew (BP) XC functional being found to provide the most accurate description here. The importance of the through-bond interaction to the molecular orbitals (MOs) of stella-2,6-dione is demonstrated using the orbital imaging capability of EMS. Finally we show that the molecular geometry of this molecule, as derived from BP/TZVP, is in quite good agreement with corresponding independent experimental data.
dc.publisherInstitute of Physics Publishing
dc.sourceJournal of Physics B: Atomic, Molecular and Optical Physics
dc.subjectKeywords: Computational methods; Electronic structure; Ground state; Helium; Photoelectron spectroscopy; Probability density function; Electron momentum spectroscopy (EMS); Atomic physics
dc.titleAn Electron Momentum Spectroscopy and Density Functional Theory Study of the Outer Valence Electronic Structure of Stella-2,6-dione
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume36
dc.date.issued2003
local.identifier.absfor020201 - Atomic and Molecular Physics
local.identifier.ariespublicationMigratedxPub15986
local.type.statusPublished Version
local.contributor.affiliationNixon, K L, Flinders University
local.contributor.affiliationWang, Feng, Swinburne University of Technology
local.contributor.affiliationCampbell, L., Flinders University
local.contributor.affiliationMaddern, T, Flinders University
local.contributor.affiliationWinkler, D A, CSIRO Division of Molecular Sciences
local.contributor.affiliationGleiter, R., University of Heidelberg
local.contributor.affiliationLoeb, P, University of Heidelberg
local.contributor.affiliationWeigold, Erich, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationBrunger, Michael J, Flinders University
local.description.embargo2037-12-31
local.bibliographicCitation.startpage3155
local.bibliographicCitation.lastpage3171
local.identifier.doi10.1088/0953-4075/36/14/316
dc.date.updated2015-12-12T08:18:26Z
local.identifier.scopusID2-s2.0-0043165047
CollectionsANU Research Publications

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