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An SCF-stabilization approach to excited states embedded in the continuum

Bender, C. F. and McKoy, Vincent and Davidson, Ernest R. (1977) An SCF-stabilization approach to excited states embedded in the continuum. Journal of Chemical Physics, 67 (5). pp. 2178-2180. ISSN 0021-9606. doi:10.1063/1.435104.

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By using SCF and stabilization‐like procedures, we have located a (π, π*) singlet resonance‐like state in ethylene at 10.21 eV. This state is embedded in the ionization continuum and carries an oscillator strength of 0.46 and is probably the analog to the spectroscopic V state in Hartree–Fock theory. Implications of these results for other systems are discussed.

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Additional Information:© 1977 American Institute of Physics. This work was performed under the auspices of the U.S. Energy Research and Development Administration under contract No. W-7405-Eng-48. Contribution No. 5455.
Funding AgencyGrant Number
Energy Research and Development AdministrationW-7405-Eng-48
Subject Keywords:self−consistent field; ethylene; excited states; oscillator strengths; electronic structure
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Other Numbering System NameOther Numbering System ID
Caltech Arthur Amos Noyes Laboratory of Chemical Physics5455
Issue or Number:5
Classification Code:PACS: 31.15.A-
Record Number:CaltechAUTHORS:20120726-122418094
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Official Citation:An SCF-stabilization approach to excited states embedded in the continuum C. F. Bender, Vincent McKoy, and Ernest R. Davidson, J. Chem. Phys. 67, 2178 (1977), DOI:10.1063/1.435104
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:32750
Deposited On:30 Jul 2012 17:17
Last Modified:09 Nov 2021 21:29

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