The equation L1XAB+ln(L1XAB)=-L2XBC-ln(L2XBC) is suggested to predict the minimum energy path for A+BC→AB+C type reactions. X=R-Ro, where Ro denotes the equilibrium bond length. Parameters L1 and L2 are assumed to depend on the properties of the bonds formed and cleaved, respectively.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry