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

Toshiyuki Takayanagi, George C Schatz

Research output: Contribution to journalArticle

18 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

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Stretching
Scattering
scattering
methylidyne
Potential energy surfaces
Sun
sun
degrees of freedom
potential energy
expansion
products
approximation

ASJC Scopus subject areas

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

Cite this

Quantum reactive scattering studies of the CN + H2 → HCN + H reaction : The role of the non-reactive CN bond. / Takayanagi, Toshiyuki; Schatz, George C.

In: Chemical Physics Letters, Vol. 265, No. 3-5, 07.02.1997, p. 410-417.

Research output: Contribution to journalArticle

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