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Electron propagator calculations on linear and branched carbon cluster dianions

J. Chem. Phys. 102, 294 (1995); doi:10.1063/1.469402

Issue Date: 1 January 1995

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V. G. Zakrzewski and J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Electron propagator calculations have been performed on linear carbon cluster dianions from C<sup>2 - </sup><sub>7</sub> to C<sup>2 - </sup><sub>10</sub> and on branched C<sup>2 - </sup><sub>7</sub>, C<sup>2 - </sup><sub>9</sub>, and C<sup>2 - </sup><sub>11</sub> structures which have a central, tricoordinate carbon bound to three branches with alternating long and short bonds. The more stable, branched isomer of C<sup>2 - </sup><sub>7</sub> has a positive vertical ionization energy, but the linear form does not. While linear C<sup>2 - </sup><sub>10</sub> is stable with respect to electron loss, it is not possible to decide from these calculations whether linear C<sup>2 - </sup><sub>8</sub> and C<sup>2 - </sup><sub>9</sub> have the same property. There is evidence that better calculations would obtain bound C<sup>2 - </sup><sub>8</sub> and C<sup>2 - </sup><sub>9</sub> species. Vertical ionization energies of all branched dianions are positive. Feynman–Dyson amplitudes for dianion ionization energies display delocalized pi bonding, with the two terminal carbons of the longest branches making the largest contributions. ©1995 American Institute of Physics.
History: Received 7 July 1994; accepted 30 September 1994
Permalink: http://link.aip.org/link/?JCPSA6/102/294/1
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KEYWORDS and PACS

Keywords
PACS
  • 36.40.Wa
    Studies of special atoms, molecules, and their ions; clusters Atomic and molecular clusters Charged clusters
  • 36.40.Qv
    Studies of special atoms, molecules, and their ions; clusters Atomic and molecular clusters Stability and fragmentation of clusters
  • YEAR: 1995

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0021-9606 (print)   1089-7690 (online)
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