The generalized UBI-QEP method for modeling the energetics of reactions on transition metal surfaces

The unity bond index––quadratic exponential potential (UBI-QEP) method is generalized to include any number of bond indices in the UBI constraint. The energy and bond index expressions are given that are completely general and not limited with respect to the number of bond indices that are allowed to participate in the UBI constraint. A procedure is described and illustrated for the generalization of the potential energy parameters by fitting to observable thermodynamic data. Applications and criteria for the applicability of the UBI-QEP method are discussed and a screening test for the applicability of the method is presented.