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SCF-CI MO treatment of radicals having degenerate ground states (1974)

Kuhn, Jakob ; Čársky, Petr ; Zahradnik, Rudolf

Springer

Theoretical chemistry accounts 33 (1974), S. 263-268

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ISSN: 1432-2234

Keywords: Radicals with degenerate ground states

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00551260

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