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Theoretical study of the valence ionization energies and electron affinities of linear C2n+1 (n=1–6) clusters

J. Chem. Phys. 106, 3258 (1997); doi:10.1063/1.473064

Issue Date: 22 February 1997

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M. Ohno
Center for Atomic, Molecular, and Surface Physics, School of Physical Sciences, Engineering and Technology, Murdoch University, Perth, Western Australia 6150, Australia

V. G. Zakrzewski and J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131

W. von Niessen
Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, D-38106 Braunschweig, Federal Republic of Germany
The valence level hole spectral functions of linear C2n+1 (n=1–6) clusters are calculated by the ab initio third order algebraic diagrammatic construction [ADC(3)] Green function method and the outer-valence Green function (OVGF) method using an extended basis set. The vertical electron affinities of linear C2n+1 (n=1–6) clusters are also evaluated by the same methods. With an increase of the number of carbon atoms, the KT energy levels become more closely spaced and start to form quasi-continua. The original spectral strength of the main line becomes distributed over several lines of comparable intensity. With an increase of the number of carbon atoms, the one-electron (or even quasi-particle) picture of the ionization breaks down because of the interaction between the initial single hole level and the final two-hole-one-particle levels. The spectral intensity of the first four ionization levels remains fairly constant independent of the number of carbon atoms. The agreement of the affinities of C2n+1 (n=1–6) with experiment is in general very good. Two anionic states are found to be bound for C9,  C11 and C13. ©1997 American Institute of Physics.
History: Received 20 August 1996; accepted 14 November 1996
Permalink: http://link.aip.org/link/?JCPSA6/106/3258/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ar
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations
  • 36.40.-c
    Studies of special atoms, molecules, and their ions; clusters Atomic and molecular clusters
  • 33.15.Ry
    Molecular properties and interactions with photons Properties of molecules and molecular ions Ionization potentials, electron affinities, molecular core binding energy
  • 02.30.-f
    Mathematical methods in physics Function theory, analysis
  • YEAR: 1996-97

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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