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Ab initio study of the outer valence ionization potentials and electron affinities of benzocycloalkenes

✍ Scribed by V. Galasso

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 276 KB
Volume: 166
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85053-f

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✦ Synopsis

Ab initio many-body calculations according to Cederbaum's outer-valence Green-function formalism have been carried out on the ionization potentials of bicyclo[4.l.O]hepta-1,3,5-triene, bicycIo[ 4.2.0]octa-1,3,5-triene, tricyclo[ 5.1.0.03,5]octa-1,3(5),6triene, tricyclo[ 6.2.0.03,6]deca-1,3(6),7-triene, and tricyclo[ 5.2.0.03r']nona-1,3(5),6-triene. The sequence of the first two negative electron affinities is analysed by using estimates based on Koopmans' theorem.

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