On the characterization of reaction paths by local descriptors: the behaviour of active BO sum and local information entropy along reaction paths and some consequences

Abstract

We show that there may exist a local or regional active bond stiffness extremization principle. It is shown to have interesting consequences for the choice of a suitable reaction coordinate (RC) in the BO space in the BEBO theory. Information entropy due to BO mixing is also maximized at a particular point on the reaction path, the location of which varies with the choice of the RC in the BO space. Both the extremization principles should be useful in characterizing transition states, in general, when used in conjunction with a suitable BEBO description.