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 |
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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 journal › Article
}
TY - JOUR
T1 - Quantum reactive scattering studies of the CN + H2 → HCN + H reaction
T2 - The role of the non-reactive CN bond
AU - Takayanagi, Toshiyuki
AU - Schatz, George C
PY - 1997/2/7
Y1 - 1997/2/7
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0031557002&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0031557002&partnerID=8YFLogxK
M3 - Article
VL - 265
SP - 410
EP - 417
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3-5
ER -