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Accurate potential surfaces for the ground state of H+C2 reaction

  • De-Quan WangEmail author
  • Li-Wei Fu
  • Ze-Xing Qu
  • Ya-Kun ChenEmail author
  • Xu-Ri HuangEmail author
Regular Article

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.

Graphical abstract

Keywords

Molecular Physics and Chemical Physics 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag GmbH Germany 2017

Authors and Affiliations

  1. 1.Institute of Theoretical Chemistry, Laboratory of Theoretical and Computational Chemistry, Jilin UniversityChangchunP.R. China

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