Abstract: Atheoretical scheme is presented to study the dynamics of the self exchange reactions and cross-reactions for the several bent triatomic species of 0/1-type (NO₂/NO₂^-, SO₂/SO₂^-, ClO₂/CLO₂^-). The values of the inner-sphere reorganization energy and activation energy are calculated by using Nelson's reoganization model with the results of density functional calculations. The values of the solvent reorganization energy are obtained by the dielectric continuum model of the Marcus Thery and by requesting a gas phase molecular volume calculation in Gaussian94 program package. The rate constants of the three self exchange reactions (NO₂/NO₂^-, SO₂/SO₂^-, ClO₂/CLO₂^-) and six cross reactions (NO₂/SO₂^-, NO₂^-/SO₂, SO₂^-/CLO₂^-, SO₂/CLO₂^-, NO₂/CLO₂^-, NO₂^-/ClO₂) are obtained by the relative and absolute Marcus Hush theories. The theoretical results are compared with the experimental findings or the values from literature and better agreements are fornd.

Key words: Electron transfer, Activation energy, Reorganization energy, Rate constant, Density functional theory