The origin of reactivity bands in atom—molecule collisions

✍ Scribed by K.J. Laidler; K.G. Tan; J.S. Wright

• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 530 KB
• Volume: 46
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)85162-2

✦ Synopsis

Classical trajectories are calculated on model surfaces designed to reproduce the reactive-unreactive bands found with the SShlK and Yates-Lester surfaces for the H + Hz system cmd other A f BC systems. The model surfaces are based on a rectiIinear 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 normd 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.