Accurate potential surfaces for the ground state of H+C2 reaction
Institute of Theoretical Chemistry, Laboratory of Theoretical and Computational Chemistry, Jilin University,
Changchun, P.R. China
Received in final form: 27 July 2017
Published online: 12 October 2017
Three-dimensional potential energy surfaces (PESs) have been computed, and numerically fitted, for the ground states of C2H system, which are of importance for the smallest carbon cluster, dicarbon (C2) and dynamical study of the H–CC dissociation reaction. An accurate and over larger region of configuration space PES are produced. The potential shown that the linear dissociation path is the favorite for H–CC.
Key words: Molecular Physics and Chemical Physics
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2017