Butterfly C2H2++: New way for the decomposition of the acetylene dication

J. Palaudoux (1) , M. Hochlaf

1 LCT - Laboratoire de Chimie Théorique

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. (c) 2007 American Institute of Physics.

Domaines: Physique Classique [physics.class-ph]

J. Palaudoux, M. Hochlaf. Butterfly C2H2++: New way for the decomposition of the acetylene dication. Journal of Chemical Physics, 2007, 126 (4), ⟨10.1063/1.2431642⟩. ⟨hal-00693681⟩