Predictions of the Features of the Potential Energy Surfaces from the Diatomic Constants: A Series of Collinear Abstraction Reactions, H+HX (X=F, Cl, Br, I)

Abstract

Abstract A new method, to predict the feature of potential energy surface (PES) from the diatomic constants of reactants molecules, is presented. The PES is calculated by using our proposed semi-empirical method (MT method). Based on MT method, a graphical method is introduced to investigate the relations between the features of the PES and the diatomic constants. Using these relations as guideline, the features of the PES for a series of linear abstraction reactions, H+HX=HH+X with X=F, Cl, Br, and I, are deduced in a simple manner. The PES thus deduced are in good agreement with available experimental and theoretical information.