Accurate Potential Surfaces for the Ground State of H+C 2 Reaction

De-Quan Wang,Li-Wei Fu,Ze-Xing Qu,Ya-Kun Chen,Xu-Ri Huang

The European physical journal D, Atomic, molecular and optical physics/The European physical journal D, Atomic, molecular, optical and plasma physics（2017）

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摘要

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.

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Molecular Physics and Chemical Physics

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