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UNICHEM and Electron Momentum Spectroscopy Investigation into the Valence Electronic Structure of trans 1,3 Butadiene

  • M. T. Michalewicz
  • D. A. Winkler
  • M. J. Brunger
  • I. E. McCarthy
  • W. von Niessen

Abstract

The experimental (e,2e) coincidence spectroscopy, known as electron momentum spectroscopy (EMS), was applied to the trans 1,3 butadiene (C4H6) molecule with detailed binding energy spectra and orbital momentum distributions (MDs) being measured. A small selection of this data is presented. We also report on the utilisation of UniChem computational chemistry codes and the Flinders-developed AMOLD program, which together allow us to calculate theoretical MDs for each orbital, to help elucidate the valence electronic structure of butadiene.

Keywords

Density Functional Theory Spectroscopic Factor Small Selection 2CSIRO Division Valence Electronic Structure 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

References

  1. 1.
    P. Duffy, D.P. Chong, M.E. Casida and D.R. Salahub, Phys. Rev. A 50, 4707 (1994).ADSCrossRefGoogle Scholar
  2. 2.
    M.E. Casida, Phys. Rev. A 51, 2005 (1995).ADSCrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 1998

Authors and Affiliations

  • M. T. Michalewicz
    • 1
  • D. A. Winkler
    • 2
  • M. J. Brunger
    • 3
  • I. E. McCarthy
    • 3
  • W. von Niessen
    • 4
  1. 1.High-Performance Computing and Communications CentreCSIRO Mathematical and Information SciencesMelbourneAustralia
  2. 2.CSIRO Division of Chemicals and PolymersClaytonAustralia
  3. 3.Physics DepartmentThe Flinders University of S.A.AdelaideAustralia
  4. 4.Institut für Physikalische and Theoretische ChemieTechnische Universität BraunschweigBraunschweigGermany

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