Key words: Interstellar chemistry
Springer Online Journal Archives 1860-2000
Chemistry and Pharmacology
Abstract. A theoretical study of the reaction of CN with C2H2 + has been carried out at three levels of theory, namely G2, B3LYP and CCSD(T). The main conclusion is that this is a feasible process under interstellar conditions, but only linear species may be produced. The most favourable product is HCCCN+, followed by CCCNH+. Production of HCCNC+ is predicted to be slightly endothermic; therefore, the reaction of CN + C2H2 + may produce precursors of HC3N and C3N in space. Furthermore, the B3LYP level is found to perform rather well compared with G2 and even better than CCSD(T).
Type of Medium: