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Applications of electron propagator theory to the electron affinities of AsH2, SeH, Br, SbH2, TeH, and I

J. Chem. Phys. 87, 1701 (1987); doi:10.1063/1.453235

Issue Date: 1 August 1987

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J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Electron propagator theory is applied to calculating vertical electron affinities of the title molecules. Third order and outer valence approximation quasiparticle calculations with and without effective core potentials are compared for molecules with fourth period atoms. Discrepancies between the two sets of results are small and stimulate applications to fifth period analogs. Good agreement with experiment is obtained for all the molecules; a prediction for the still unmeasured electron affinity of SbH2 is made. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 16 April 1987; accepted 24 April 1987
Permalink: http://link.aip.org/link/?JCPSA6/87/1701/1
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KEYWORDS and PACS

Keywords
PACS
  • 35.20.Vf
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules Ionization potentials, electron affinities, molecular core binding energy
  • 31.20.Rx
    Electronic structure of atoms and molecules: theory Specific calculations and results Valence bond calculations (ab initio or not); spin density and electron density calculations
  • YEAR: 1987

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (14)
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