ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Multireference configuration interaction calculations on the vertical transition energies of the low-lying excited states in carbon chain anions C2n+1− (n=2–5) are carried out. Calculated vertical term energies confirm the previously suggested assignments to the first and second 2Π←X 2Π band systems in matrix isolation spectroscopy. The lowest 1 2Π←X 2Π electronic transitions of C5−, C7−, C9−, and C11−, are calculated at 2.66, 2.27, 1.90, and 1.54 eV, respectively, with large oscillator strengths. Relevant theoretical evidences for a more detailed assignment of the observed transitions are presented. Generally, corresponding excitation energies in the C2n+1− carbon chain anions are found descending with an increase of the chain. The equilibrium geometries and harmonic vibrational frequencies of these linear carbon chains determined by the density functional theory approach also show reasonable agreement with available experimental data. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1385364
