reaction coordinate

A geometric parameter that changes during the conversion of one (or more) reactant molecular entities into one (or more) product molecular entities and whose value can be taken for a measure of the progress of an elementary reaction (for example, a bond length or bond angle or a combination of bond lengths and/or bond angles; it is sometimes approximated by a non-geometric parameter, such as the bond order of some specified bond). In the formalism of 'transition-state theory', the reaction coordinate is that coordinate in a set of curvilinear coordinates obtained from the conventional ones for the reactants which, for each reaction step, leads smoothly from the configuration of the reactants through that of the transition state to the configuration of the products. The reaction coordinate is typically chosen to follow the path along the gradient (path of shallowest ascent/deepest descent) of potential energy from reactants to products. The term has also been used interchangeably with the term transition coordinate, applicable to the coordinate in the immediate vicinity of the potential energy maximum. Being more specific, the name transition coordinate is to be preferred in that context.