Op 23-2-2011 10:12, Rzepa Henry schreef: > > > I appreciate a debate on this topic may or may not be suited for the > Jmol list, but if anyone wants to add their opinion, I would welcome > this, if only because my "synthetic organic chemistry" colleagues > need to know what the "most realistic" description of this iconic > potential surface is! > I think the "synthetic organic chemist" should realize that what is shown is not a potential surface, but one degree of freedom singled out. To put it crudely: the molecule is wobbling all the time, hopping from one possible path to the other, distorting any symmetry all the time. More realistic, although not so appealing maybe as the animations shown. My original was based on a series MOPAC IRC calculations starting from selected transition state maxima. Hens
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