Theoretical study of possible interstellar processes for the production of C2Cl precursors.

Details Theoretical study of possible interstellar processes for the production of C2Cl precursors. Theoretical study of possible interstellar processes for the production of C2Cl precursors.

May 1998

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1998theoc.432...75r&link_type=abstract

THEOCHEM, Vol. 432, No. 1, p. 75 - 88

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Interstellar Matter: Molecular Processes

Scientific paper

An ab initio study of the reactions of C2H+ with hydrogen chloride and of Cl+ with acetylene has been carried out. Both reactions take place on the triplet (C2H2Cl)+ surface. For the first reaction, C2H++HCl, the only exothermic products are HCCCl++H(33 kcal mol-1), and there is a barrier-free mechanism which implies formation of the intermediate HCCClH+. In the case of the reaction of Cl++C2H2 production of HCCCl+ is also exothermic (18 kcal mol-1), but charge transfer is a competitive process, with a reaction enthalpy of -28 kcal mol-1. Both processes are barrier-free but charge transfer should also be kinetically favored. Therefore, it seems that C2H++HCl could be a source of HCCCl+, a precursor of C2Cl through dissociative recombination, whereas the role of the reaction Cl++C2H2 should be severely limited.

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