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

Toshiyuki Takayanagi; George C Schatz

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

Toshiyuki Takayanagi, George C Schatz

Northwestern University

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	410-417
Number of pages	8
Journal	Chemical Physics Letters
Volume	265
Issue number	3-5
Publication status	Published - Feb 7 1997

ASJC Scopus subject areas

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

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