The reaction step: general discussion

摘要: David Heathcote opened a general discussion of the paper by Jürgen Troe: In Fig. 2 of your paper (https://doi. org/10.1039/d2fd00018k), you show the 3A 00 potential energy surface (PES) of the N+ OH system obtained both from your asymptotic theory, and from the ab initio calculations of Li et al.(ref. 19 in your paper1). There appears to be much less orientation-dependence in the asymptotic theory PES, which is relatively symmetric, compared to the ab initio PES. My assumption would be that there would be some form of change in the PES depending on whether the N approaches from the O or H side of the hydroxyl radical, which does not really seem to be the case when using asymptotic theory. Would you be able to comment on this?