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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. (c) 2007 American Institute of Physics.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00693681
Contributor : M. Hochlaf <>
Submitted on : Wednesday, May 2, 2012 - 10:20:05 PM
Last modification on : Wednesday, February 26, 2020 - 7:06:08 PM

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

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