Regular Article

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

^a e-mail: dequan_wang@jlu.edu.cn
^b e-mail: ykchen@jlu.edu.cn
^c e-mail: huangxr@jlu.edu.cn

Received: 15 June 2017
Received in final form: 27 July 2017
Published online: 12 October 2017

Abstract

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.