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Article Dans Une Revue Monthly Notices of the Royal Astronomical Society Année : 2012

Structure and electronic spectra of the C−6 anion

Résumé

transitions to the excited electronic states of the astrophysical relevant C−6 anion, which is a potential intermediate of chemical processes involving carbon chains and polycyclic aromatic hydrocarbons. Calculations confirm the prominent stability of linear carbon chain anions which guarantees their formation. The lowest doublet potential energy surface of C− 6 displays six isomers, whereas in the lowest quartet potential energy surface, a unique minimum energy geometry is found. The most stable form is the linear anion l-C− 6 (X2 u) followed by the c-C− 6 (X2A1') at 9291 cm−1 above in energy, which presents a distorted D3h structure. The other isomers are also located at more than 9000 cm−1 above l-C− 6 (X2 u). For each isomer, a set of spectroscopic parameters including their equilibrium structures, rotational constants at equilibrium, harmonic wavenumbers, dipole moments and electron affinities are predicted. For linear C− 6 , eight electronic states lying below the electron detachment threshold, are computed. Four doublet electronic states, which play important roles in the C− 6 reactivity, lie below 2 eV. Spin-orbit constants for the upper electronic states of l-C−6 are predicted.
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Dates et versions

hal-00749656 , version 1 (08-11-2012)

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  • HAL Id : hal-00749656 , version 1

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D. Hammoutene, M. Hochlaf, M. L. Senent. Structure and electronic spectra of the C−6 anion. Monthly Notices of the Royal Astronomical Society, 2012, 424, pp.1224. ⟨hal-00749656⟩
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