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The Fourier transform approach to EBK quantization, previously applied to nonresonant systems with up to four degrees of freedom [J. Chem. Phys. 83, 2990 (1985)], is extended to the case of strongly r...
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Electron affinity calculations on NH<sup> - </sup><sub>2</sub>, PH<sup> - </sup><sub>2</sub>, CN−, SH−, OH−, Cl−, and F−: Basis sets and direct vs indirect methods

J. Chem. Phys. 86, 308 (1987); doi:10.1063/1.452619

Issue Date: 1 January 1987

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J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Electron affinities are calculated with fourth order many-body perturbation theory. Comparisons with renormalized, quasiparticle propagator calculations with the same or comparable basis sets are emphasized. Basis set improvements, including multiple polarization functions, have a great effect on the post-SCF results. The best calculated electron affinities (in eV) and the corresponding experimental values in parentheses are as follows: NH2 0.707 (0.779±0.037), PH2 1.160 (1.271±0.010), SH 2.223 (2.319±0.010), OH 1.764 (1.825±0.002), Cl 3.526 (3.615), and F 3.369 (3.399). Problems with the CN calculations are discussed. Implications of this work for studies of larger systems concern basis set choices and methods of treating electron correlation. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 2 June 1986; accepted 26 September 1986
Permalink: http://link.aip.org/link/?JCPSA6/86/308/1
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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.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1987

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (27)
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