Global analytical representations of the three lowest potential energy surfaces of C2H, and rate constant calculations for the C(3P)+CH(2Π) reaction

Abstract

Potential energy surfaces for the first three electronic states of the reaction C(3P)+CH(X 2Π)→C2+H have been constructed from a new set of high level ab initio data which are of the multireference configuration interaction variety and were carried out using a polarised triple-zeta basis set. These are the X 2Σ+ and the A 2Π states, and lead to the formation of C2(X 1Σg+) and C2(a 3Πu) considering an adiabatic dissociation process. Each adiabatic potential is expressed within the double many-body expansion (DMBE) scheme which is based, in this case, on the extended Hartree–Fock approximate correlation energy model (EHFACE). Moreover, a quasiclassical trajectory study of the title reaction has been performed for each of the three potential energy surfaces, yielding the corresponding rate constants.