| Abstract: | Theoretical investigation of a chemical reaction requires detailed knowledge of the potential energy of the molecular system. As a first step in such a study, minimum-energy reaction paths have to be mapped on a generally multidimensional molecular potential surface. Even at this stage problems are encountered that have only recently been solved satisfactorily. The difficulties involved and various ways to handle them are discussed in connection with a two-parametric model potential. Three chemical reactions examined illustrate the usefulness of such theoretical investigations as well as their current limitations. |
