Valence band and Zn 3d energy levels in Me2Zn from photoelectron spectra and pseudopotential ab initio calculations: electric field gradients in gas phase Zn compounds

G. Michael Bancroft, David K. Creber, Mark A Ratner, Jules W. Moskowitz, Sid Topiol

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The He I and X-ray photoelectron spectra of the valence levels and Zn 3d levels in Me2Zn have been recorded. The orbital ionization potentials are compared with those obtained from our ab initio pseudopotential calculation on Me2Zn. There is excellent agreement between predicted and observed values for the outer valence orbitals. The Zn 3d level in Me2Zn in split into five peaks due to the combined effect of spin-orbit splitting and crystal field splitting. The major part of the splitting is due to the asymmetric C02 crystal field term which transforms like the electric field gradient. The derived C02 terms for Me2Zn and ZnCl2 are -0.0169 ± 0.0007 eV and -0.011 eV respectively. The observed and calculated splitting confirms an electrostatic (rather than a bonding) origin. The C02 value for Me2Zn is consistent with that observed recently for Me2Cd.

Original languageEnglish
Pages (from-to)233-238
Number of pages6
JournalChemical Physics Letters
Issue number2
Publication statusPublished - Sep 1 1977


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

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