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SCF-CI MO treatment of radicals having degenerate ground states

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Abstract

A form of the configuration interaction method is described which accommodates radicals having a doubly degenerate molecular orbital occupied by one or three electrons. The procedure covers all types of excited configurations corresponding formally to one-electron promotions from the ground state. The matrix elements derived are based on the SCF MO's given by the half-electron method. The computational scheme is applied, in the CNDO and PPP-like approaches, to the interpretation of the electronic spectrum of the cyclopentadienyl radical.

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Authors and Affiliations

  1. The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, Prague, Czechoslovakia

    Jakob Kuhn, Petr Čársky & Rudolf Zahradnik

Authors
  1. Jakob Kuhn
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  2. Petr Čársky
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  3. Rudolf Zahradnik
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Postdoctoral fellow of the Swiss National Foundation.

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Kuhn, J., Čársky, P. & Zahradnik, R. SCF-CI MO treatment of radicals having degenerate ground states. Theoret. Chim. Acta 33, 263–268 (1974). https://doi.org/10.1007/BF00551260

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  • DOI: https://doi.org/10.1007/BF00551260

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