Complete basis set and gaussian computational study of dissociative recombination process of the cyanogen ion (CN+)

There are few recent computational studies with regard to the dissociative recombination pathways of the cyanogen ion. This is unusual because in the current age of computational techniques, these small chemical systems can b e treated with the accuracy of at least +/- 0.02 eV for the reaction enthal pies needed to be obtained. To demonstrate the reliability of the complete basis set and gaussian ab initio methods, the ionization potentials and ele ctron affinities for several atoms and diatomic molecules involved in the d issociate recombination process of the cyanogen ion were calculated. Severa l possibilities for its formation were explored and for the most exothermic reactions, the electron transfer and rearrangement processes were investig ated. The enthalpies of several channels at 0 eV center-of-mass collisions were evaluated with dissociation recombination cross section enthalpies for ground state ions, and oxidative dissociative cross sections. New enthalpi es for these reactions are suggested. (C) 2000 Elsevier Science B.V. All ri ghts reserved.