New potential energy surface and state-to-state quantum dynamics of the N(4S) + C2(X1Σ+) reaction

• 作 者: XixiHu[1]ChangjianXie[1]DaiqianXie[2]
• 机 构: Institute of Theoretical and Computational Chemistry,Key Laboratory of Mesoscopic Chemistry,School o
• 出 处: 中国化学会第29届学术年会
• 发表日期: 2014年期

　　Quantum dynamics of the N(4S)+ C2(X1Σ+)→ CN(X2Σ+)+ C(3P)reaction were investigated on a newly constructed global potential energy surface for the a4A" state of the C2N molecule using the Chebyshev real wave packet method.This reaction is barrierless and has two deep wells corresponding to the CCN and CNC species,respectively.The numerous oscillations in reaction probabilities and highly excited ro-vibrational states of the product CN reflect the large exothermicity of the reaction and the feature of the potential.As expected for a complex-forming reaction,the rotational state distributions of the CN product were highly excited.The calculated vibraional state distributions of the CN product is in reasonably good agreement with the experimental results.The differential cross sections are dominated by scattering in forward direction,suggesting that the lifetime of the intermediates may not be sufficiently long to render the reaction completely statistical.