Structure, stability, electron affinity, and electronic spectra of isomers of C6H

Quantum chemical calculations have been used to determine structures, energies, optical parameters, and adiabatic electron affinities of the isomers of C6H - a molecule of interest in the field of astronomy. The optimized geometries, vibrational frequencies, rotational constants, and adiabatic electron affinities were estimated and compared to known experimental data. In the present study, several branched and cyclic isomers were found including their anionic counterparts. Most of these species were predicted for the first time. This data may assist in the identification of these species in the laboratory and in space. (c) 2010 Elsevier B.V. All rights reserved.