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On the degree of Koopmans' violations in alkylfulvenes

โœ Scribed by T.L. Welsher; J.M. Buschek; C.J. Nelin; F.A. Matsen

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
196 KB
Volume
67
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

We report and compare the ~r-ionization potentials of the 1-alkylfulvenes and the 1-alkylhexatrienes as computed by full CI, by first order Hartree-Fock and by Koopmans' theory using PPP and Hiickel-Hubbard hamiltonians. These data provide the basis for a meaningful assessment of Koopmans' violations,

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