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State-to-state quantum dynamics of the N(4S) + CH(X2Π) → CN(X2Σ+,A2Π) + H(2S) reactions.

Authors
  • Hu, Xixi
  • Xie, Changjian
  • Xie, Daiqian
  • Guo, Hua
Type
Published Article
Journal
The Journal of Chemical Physics
Publisher
American Institute of Physics
Publication Date
Sep 28, 2013
Volume
139
Issue
12
Pages
124313–124313
Identifiers
DOI: 10.1063/1.4822003
PMID: 24089773
Source
Medline
License
Unknown

Abstract

The reactions between N((4)S) and CH(X(2)Π) lead to H((2)S) plus CN in its two lowest electronic states (X(2)Σ(+) and A(2)Π), which are responsible for the interstellar CN formation. Accurate quantum dynamics of these reactions are investigated on new global potential energy surfaces of the two lowest-lying triplet states of HCN (1(3)A' and 1(3)A") fitted to more than 37,000 points at the internally contracted multi-reference configuration interaction level with the Davidson correction. The pathways for these highly exothermic and barrierless reactions feature both the HCN and HNC wells. Long-lived resonances supported by these wells manifest in reaction probabilities as numerous oscillations, particularly for low J partial waves. The 1(3)A" state is found to be more reactive than the 1(3)A' state, due apparently to its more attractive nature in the entrance channel. The CN products in both electronic states are highly excited in both vibrational and rotational degrees of freedom. The near forward-backward symmetric differential cross sections are consistent with a complex-forming mechanism.

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