The electronic structure and chemical bonding of aluminum acetylide: Al{sub 2}C{sub 2} and Al{sub 2}C{sub 2}{sup -}: An experimental and theoretical investigation
- Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322-0300 (United States)
- Department of Physics, Washington State University (United States)
We have investigated the electronic structure and chemical bonding of Al{sub 2}C{sub 2} and Al{sub 2}C{sub 2}{sup -} both experimentally and theoretically. Photoelectron spectra of Al{sub 2}C{sub 2}{sup -} were obtained at several photon energies. Two anionic isomers were observed: one with a very sharp ground state feature and a low vertical electron binding energy (0.71 eV) and another with a very broad ground state feature with a much higher vertical electron binding energy (1.58 eV). Theoretical calculations were performed at various levels of theory for both the anion and the neutral. We found two isomers with relatively close energies for the anion: a quasilinear acetylide species and a planar-bridged D{sub 2h} structure. However, only one stable isomer was found for the neutral, which has the acetylide structure. Adiabatic and vertical detachment energies were also calculated for the two anionic isomers and were used to interpret and assign the experimental spectra. We found that the sharp 0.71 eV feature was from the acetylide isomer, whereas the broad 1.58 eV feature was from the D{sub 2h} isomer. The excellent agreement between the calculated and experimental electron affinities and excitation energies lends considerable credence for the assignments of the two anionic isomers. The structures and bonding of the acetylide neutral and anion and the D{sub 2h} anion are discussed. (c) 2000 American Institute of Physics.
- OSTI ID:
- 20217186
- Journal Information:
- Journal of Chemical Physics, Vol. 113, Issue 7; Other Information: PBD: 15 Aug 2000; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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