The electronic structure of the fulvalene trication radical. A localization of the unpaired electron.

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概要

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• The restricted Hartree-Fock (RHF) solution for the trication radical of fulvalene, obtained by using the open-shell SCF formalism of the Pariser-Parr-Pople-type MO method, is found to be doublet unstable at the conventional D<SUB>2h</SUB> nuclear arrangement. We calculate the broken-symmetry charge-density wave solution lower in energy than the usual symmetry-adapted RHF solution and examine its properties. It is predicted that the unpaired electron should be localized on the single five-membered ring having a smaller positive charge. Finally, on the basis of the second-order Jahn-Teller effect, we examine the molecular-symmetry reduction of the trication radical from the fully-symmetrical D<SUB>2h</SUB> to the C<SUB>2v</SUB> nuclear arrangement.

• 公益社団法人 日本化学会の論文

著者

• TOYOTA Azumao

  Department of Chemistry, Faculty of General Education, Yamagata University

関連論文

• Energy Component Analysis of the Pseudo Jahn-Teller Effect in Pentalene and Heptalene
• Violation of Hund's Rule in the Lowest ExcitedSinglet-triplet Pair of Bicyclo[5.1.0]octatetraene
• The electronic structure of the fulvalene trication radical. A localization of the unpaired electron.

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