An analytic function describing the H+C2H4?C2H5 potential energy surface

Publisher Website
Google Scholar
Abstract
Ab initio SCF calculations, using the unrestricted STO‐3G and 4‐31G approximations, were carried out to determine the minimum energy path for H‐atom addition to ethylene, the angular width of the H‐atom addition entrance channel, and the reaction path for H‐atom migration between the carbon atoms. The accuracy of the calculations is discussed. Using spectroscopic, thermodynamic, and the ab initio information, an analytic function is derived for the H+C2H4? potential energy surface. The analytic function is highly flexible and can be adjusted to fit more accurate quantum mechanical results as they become available.