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

Ohno, M., Zakrzewski, V.G., Ortiz, J.V. and von Niessen, W. (1997) Theoretical study of the valence ionization energies and electron affinities of linear C2n+1 (n=1–6) clusters. The Journal of Chemical Physics, 106 (8). pp. 3258-3269.

Link to Published Version: http://dx.doi.org/10.1063/1.473064
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Abstract

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.

Publication Type: Journal Article
Murdoch Affiliation: School of Mathematical and Physical Sciences
Centre for Atomic, Molecular and Surface Physics
Publisher: American Institute of Physics
Copyright: © 1997 American Institute of Physics.
URI: http://researchrepository.murdoch.edu.au/id/eprint/36094
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