Structure and stability of [H 2, Cl, O] + triplet state cations A G2 ab initio molecular orbital study

Abstract

G2 ab initio molecular orbital calculations have been carried out to study the structure and stability of [H 2, Cl, O] + triplet state cations. Similarly to what was found for the fluorine containing analogs, the minima of the corresponding potential energy surfaces can be classified as weakly bound species, in the sense that all of them may be viewed either as tightly bound iondipole complexes or proton hydrogen bond complexes. Although chlorine and fluorine containing species present apparently similar structures, an analysis of their bonding characteristics reveals significant differences which are reflected in the relative stabilities of the different local minima. The calculated harmonic vibrational frequencies and theoretical estimations of the heats of formation of the species investigated are also reported.