title: Butterfly C2H2++: new way for the decomposition of the acetylene dication.
abstract: Using highly correlated ab initio methods, a new transition state is characterized in the lowest singlet potential energy surface of HCCH(++). This transition state possesses a dibridged (or "butterfly") form not observed yet for any acetylic compound. It can be reached either directly or after spin-orbit conversion of triplet HCCH(++) ions. In light of these calculations, a reaction pathway for the proton pair formation (i.e., HCCH(++)-->C(2)+H(+)+H(+)) is proposed.
authors.affiliation: Theoretical Chemistry Group, University of Marne-la-Vallée, Champs sur Marne, F-77454 Marne-la-Vallée, Cedex 2, France.
authors.forename: J
authors.initials: J
authors.lastname: Palaudoux
authors.forename: M
authors.initials: M
authors.lastname: Hochlaf