The electronic spectrum of C63

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The electronic spectrum of C₆³

Motivation of the theoretical part of this project is the identification of C₆ and its geometry from observed spectral data. The geometry of neutral C₆ is known from the literature for the linear [9] and D_3h and D_6h [10] species and shown in the following table:

Point group

Ground state

Configuration

Geometry

D _h[9]

³ $\Sigma_{g}^{-}$

...1 $\pi_{u}^{4}$ 6 $\sigma_{u}^{2}$ 7 $\sigma_{g}^{2}$

1 $\pi_{g}^{4}$ 2 $\pi_{u}^{2}$ ; 2 $\pi_{g}^{0}$ 3 $\pi_{u}^{0}$

D_6h[10]

¹A_1g

...b_3u² a_2u² a_1g² e_1g⁴

e_1u⁴;b_1u⁰ e_2g⁰ e_2u⁰

D_3h[10]

¹A₁'

...1a₂'² 1a₂''² 4a₁'² 5e'⁴

1e''⁴;5a₁'⁰ 6e'⁰ 2e''⁰

The electronic absorption spectrum of C₆ prepared as neutralized mass selected carbon anions in neon matrices is given by[11]

The calculated spectrum [12] based on MRCI methods is given by:

suggests strongly that the linear species of C₆ has been produced by the experiment.
Below an explicit state map for linear C₆ is given:

Footnotes

...₆ ³: In cooperation with J. P. Maier et. al., University of Basel and S. D. Peyerimhoff, University of Bonn and F. Grein, University of New Brunswick

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Michael Hanrath 2008-08-13