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We present a high-quality ab initio calculation of the potential energy of interaction of two argon atoms using the method of interacting correlated fragments (ICF). The resulting potential has well d...
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Electron binding energies of anionic alkali metal triatomics from partial fourth order electron propagator theory calculations
Vertical ionization energies of Li - 3" align="middle"/>, Na - 3" align="middle"/>, LiNa - 2" align="middle"/>, and Li2Na− are calculated with ab initio electron propagator theory. Dh and Cv iso...

Electron binding energies of anionic alkali metal atoms from partial fourth order electron propagator theory calculations

J. Chem. Phys. 89, 6348 (1988); doi:10.1063/1.455401

Issue Date: 15 November 1988

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J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Ionization energies of Li−, Na−, K−, Rb−, and Cs− are calculated with ab initio electron propagator theory. Effective core potentials are employed for K, Rb, and Cs. Third order diagonal self-energy corrections to Koopmans's theorem are augmented with fourth order terms that are easily determined from by-products of a third order calculation. This partial fourth order procedure is derived using superoperator theory. The superiority of this method to an outer valence diagonal approximation is demonstrated for these systems. Covergence of results with respect to the order of electron interaction in the propagator self-energy and with respect to basis set improvement is studied. Agreement to within 0.1 eV of experiment is achieved. Remaining sources of error are analyzed. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 6 June 1988; accepted 2 August 1988
Permalink: http://link.aip.org/link/?JCPSA6/89/6348/1
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KEYWORDS and PACS

Keywords
PACS
  • 35.10.Hn
    Experimentally derived information on atoms and molecules; instrumentation and techniques Atoms Ionization potentials, electron affinities
  • YEAR: 1988

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0021-9606 (print)   1089-7690 (online)
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