Quantum reactive scattering studies of the CN + H2 → HCN + H reaction: The role of the non-reactive CN bond

Toshiyuki Takayanagi, George C Schatz

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19 Citations (Scopus)

Abstract

An extended version of the rotating-bond approximation (RBA) has been developed to study the title reaction, in which CN stretching is added to the usual CH stretching and bend degrees of freedom in a coupled channel expansion. Calculations have been done on potential energy surfaces developed by Sun and Bowman (SB) and by ter Horst, Schatz, and Harding (TSH). The HCN vibrational product state distribution calculated on TSH surface shows significant population in both CH and CN stretching, indicating that the C-N bond is not a spectator.

Original languageEnglish
Pages (from-to)410-417
Number of pages8
JournalChemical Physics Letters
Volume265
Issue number3-5
Publication statusPublished - Feb 7 1997

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

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