Theoretical study of the CCl3 radical |
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Authors: | J Moc Z Latajka H Ratajczak |
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Institution: | 1. Institute of Chemistry, Wroc?aw University, Wroc?aw, Poland
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Abstract: | Employing the STO-3G and 4–31 G basis sets within the unrestricted Hartree-Fock method the equilibrium structure of the CCl3 radical was calculated. The calculations predict the radical to be non-planar with both basis sets used. Using the UHF optimized geometries the SWXα calculations have been performed to calculate energy levels, ionization potentials and electron affinities of CCl3. |
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