Theoretical study of the valence ionization energies and electron affinities of linear C2n+1 (n=1–6) clusters
The Journal of Chemical Physics, Vol.106(8), pp.3258-3269
1997
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.
- Theoretical study of the valence ionization energies and electron affinities of linear C2n+1 (n=1–6) clusters
- M. Ohno (Author/Creator)V.G. Zakrzewski (Author/Creator)J.V. Ortiz (Author/Creator)W. von Niessen (Author/Creator)
- The Journal of Chemical Physics, Vol.106(8), pp.3258-3269
- American Institute of Physics
- 991005540685207891
- © 1997 American Institute of Physics.
- School of Mathematical and Physical Sciences; Centre for Atomic, Molecular and Surface Physics
- English
- Journal article
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- 2 Chemistry
- 2.76 2D Materials
- 2.76.532 Fullerene Chemistry
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