STRUCTURES OF CCLN- AND CLN- ANIONS (N = 1-4) ACCORDING TO RESULTS OF LOCAL DENSITY FUNCTIONAL CALCULATIONS

Electronic and geometrical structures for the ground states of the singly charged anions CCl(n)- and Cl(n)-, n = 1-4, along with those for the corresponding neutral species are calculated within the local density functional (LDF) approach. For all the neutrals considered the calculations on the vertical and adiabatic electron affinities (EA) and on the first ionization potentials (FIP) for anions are carried out. The comparison with the known experimental data and the results of other theoretical calculations indicates a high reliability of the LDF approaches to this series of neutrals and anions. According to results of calculations, the anion CCl4- should be considered as nonrigid due to presence of a number of closely spaced by energy local stationary points on its potential energy surface (PES) corresponding to various nuclear arrangements. It is found that CCl2-, CCl3-, and Cl3- may also possess several excited electronic states that are stable with respect to electron detachment and the Cl4- anion is stable with respect to the lowest energy dissociation channel.