Published in

American Chemical Society, ACS Symposium Series, p. 118-134, 2002

DOI: 10.1021/bk-2002-0827.ch007

Links

Tools

Export citation

Search in Google Scholar

Electron Propagator Theory of Ionization Energies and Dyson Orbitals for μHydrido, Bridge-Bonded Molecules: Diborane, Digallane, and Gallaborane

Journal article published in 2002 by V. G. Zakrzewski, Gustavo Seabra ORCID, J. V. Ortiz
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Orange circle
Postprint: archiving restricted
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

Electron propagator calculations accurately account for the photoelectron spectra of diborane, digallane and gallaborane. Whereas electron correlation corrections to canonical, Hartree-Fock orbital energies are necessary for accurate results, large pole strengths confirm the qualitative validity of the Koopmans description of the first five cationic states. Only for the sixth final state is there evidence of significant multiconfigurational character. Dyson orbitals corresponding to each ionization energy are dominated by a single, Hartree-Fock orbital. The order of final states and the phase relationships between atoms in the Dyson orbitals are conserved for all three molecules. As the number of Ga atoms rises, ionization energies, splittings between cationic states and direct interactions between nonhydrogen atoms decrease.