Analytical potential energy surface for O + C2H2 system

Abstract

Full-dimensional analytical potential energy surfaces (PESs) for the O(1P)+C2H2 and O(3P)+C2H2 reactions are presented. The PESs are constructed by fitting thousands of ab initio data points using permutationally invariant polynomials [5]. Electronic structure data are obtained within the restricted coupled cluster theory with single and double excitations with perturbative triple corrections and correlation consistent basis set of triple-ζ with diffuse functions. Motivated by experiments, formation of DOCC and cyclic DCCO at collision energies of 2.5–4eV is examined using quasi-classical trajectory dynamics on the triplet surface.