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Electron binding energies of anionic alkali metal atoms from partial fourth order electron propagator theory calculations
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. Thir...
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Interaction of halogen anions with some cations and inert gas atoms
We present a unified analysis of the interaction of halogen anions with some cations and inert gas atoms, within the framework of a perturbative approach. The Born–Mayer repulsion term is evalua...

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

J. Chem. Phys. 89, 6353 (1988); doi:10.1063/1.455402

Issue Date: 15 November 1988

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J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Vertical ionization energies of Li<sup> - </sup><sub>3</sub>, Na<sup> - </sup><sub>3</sub>, LiNa<sup> - </sup><sub>2</sub>, and Li2Na− are calculated with ab initio electron propagator theory. D[infinity]h and C[infinity]v isomers for the heteronuclear triatomics are considered. Two doublet final states with Sigma symmetry are considered for each case. Koopmans's theorem, second order, third order, and partial fourth order results form a steadily converging series. Outer valence approximation results are not similar and are probably inferior to the partial fourth order results. Convergence of results with respect to the order of electron interaction in the propagator self-energy and with respect to basis set saturation is achieved to within 0.1 eV. 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/?JCPSA6/89/6353/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.+d
    Studies of special atoms and molecules Atomic and molecular clusters
  • 35.20.Vf
    Experimentally derived information on atoms and molecules; instrumentation and techniques Molecules Ionization potentials, electron affinities, molecular core binding energy
  • YEAR: 1988

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (15)
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