State-to-state quantum dynamics of the N(4S)?+?C2( 详细信息    查看全文

• 作者：Xixi Hu ; Changjian Xie ; Daiqian Xie
• 关键词：Quantum dynamics ; Wave packet propagation ; Reaction probability ; Cross section
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2014
• 出版时间：August 2014
• 年：2014
• 卷：133
• 期：8
• 全文大小：1,291 KB
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• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

Quantum dynamics of the N(4S)?+?C2( \(\tilde{X}\) 1Σ+)?→?CN( \(\tilde{X}\) 2Σ+)?+?C(3P) reaction was investigated on a global potential energy surface for the \(\tilde{a}\) 4 A-/em> state of C2N using a 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 vibrational state distributions of the CN product are in reasonably good agreement with the experimental results. The differential cross sections were found to be dominated by scattering in both forward and backward directions with a forward bias, suggesting that the reaction is not completely statistic and the lifetime of the reaction intermediate is not particularly long.