Abstract
Electronic and geometrical structures for the ground states of the singly charged anions CCln−, n = 1–4, and Clm−, m = 2, 3, as well as the corresponding neutral species have been studied by Approximate Density Functional Theory (DFT). A full geometry optimization has been carried out on both anionic and neutral species. Vertical and adiabatic electron affinities were evaluated for the neutral species along with an estimate of the first ionization potential (FIP) for the anions. A discussion is given of the different dissociation channels for CCl4−. It follows from the present set of calculations that the anion CCl4− is non-rigid with a global minima corresponding to an elongated tetrahedron of C3v symmetry. Key words: Density Function Theory, electronic affinities.
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