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.
N1 - Funding Information:
This research was supported by NSF Grant No. CHE-9527677. We thank Albert Wagner, Greg Bethardy and Marc A. ter Horst for valuable discussions.
Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
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.
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U2 - 10.1016/S0009-2614(96)01444-3
DO - 10.1016/S0009-2614(96)01444-3
M3 - Article
AN - SCOPUS:0031557002
SN - 0009-2614
VL - 265
SP - 410
EP - 417
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-5
ER -