Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
106 (1997), S. 3258-3269
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.473064
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