DFT study of the electronic structure and jahn-teller effect of tetrabromomethane cation

摘要

A density functional theory study of the cation obtained by ionization of tetrabromomethane is reported. C_(2upsilon) is the only one of the possible structures of subgroups of T_d group, which presents energies below the first vertical ionization. A slight minimum corresponding to a C_(3upsilon) structure in a complex of CBr_3~+ - Br, similar to CF_4~+ has been found. A detailed study of the reaction path for producing CBr_3~+ + Br is considered. Different possible outcomes of the experiments are discussed in light of the theoretical results.