The origin of reactivity bands in atom-molecule collisions
Chemical Physics Letters , Volume 46 - Issue 1 p. 56- 61
Classical trajectories are calculated on model designed to reproduce the reactive-unreactive bands found with the SSMK and Yates-Lester surfaces for the H + H2 system and other A + BC systems. The model surfaces are based on a rectilinear reaction path, with a constant period of vibration, and have an exit region corresponding to reaction. A simple surface obtained by taking a cut at constant RBC though a collinear potential-energy function is not as satisfactory as one to which a platform has been added to allow for the zero-point energy normal to the minimum reaction path. General principles are derived for obtaining reaction probabilities and reactive-unreactive boundaries for such surfaces. The model surfaces predict the bands in a general way, and throw light on the reason they occur, but do not lead to quantitative predictions.
|Chemical Physics Letters|
|Organisation||Department of Chemistry|
Laidler, K.J., Tan, K.G., & Wright, J.S. (1977). The origin of reactivity bands in atom-molecule collisions. Chemical Physics Letters, 46(1), 56–61. doi:10.1016/0009-2614(77)85162-2