IMPLEMENTATION OF RRKM THEORY FOR HIGHLY FLEXIBLE TRANSITION-STATES WITH A BOND LENGTH AS THE REACTION COORDINATE

A method is described for using a bond length reaction coordinate in the variational implementation of RRKM theory for unimolecular dissociations having a highly flexible transition state. The method described is similar in form to a previously described implementation in which the reaction coordinate was chosen, instead, to be the distance separating the centers-of-mass of the two dissociating fragments. The results of calculations of the number of available states as a function of reaction coordinate for these two different reaction coordinates are compared for the dissociation of NCNO into NC and NO. © 1990.