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Ground and excited states of CaCH3, CaNH2, CaOH, and CaF through electron propagator calculations

J. Chem. Phys. 92, 6728 (1990); doi:10.1063/1.458257

Issue Date: 1 June 1990

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J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Ground and excited state energies of CaCH3, CaNH2, CaOH, and CaF are obtained from electron propagator calculations of electron affinities of the corresponding cations at the optimized geometries of the neutral ground states. Feynman–Dyson amplitudes (FDA's) describe the distribution of the least bound electron in various states. The ground states differ from the cations by the occupation of a one-electron state dominated by Ca s functions. The next two FDA's have pi pseudosymmetry and the corresponding states have unpaired electrons in orbitals which display mixing between Ca p and d functions. Above these lies a sigma pseudosymmetry FDA with nearly equal contributions from Ca d and p functions. Next one finds two FDA's with delta pseudosymmetry. Higher excited states are also discussed. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 2 February 1990; accepted 28 February 1990
Permalink: http://link.aip.org/link/?JCPSA6/92/6728/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.50.+w
    Electronic structure of atoms and molecules: theory Excited states
  • YEAR: 1990

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (27)
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