A simple prediction of approximate transition states on potential energy surfaces

摘要

Given the locations, the energies, and the force constants of a reactant minimum and a product minimum and assuming that no other information is available, an analytical algorithm is formulated for determining the optimal conjecture for a surmized transition state between them. It is based on a model surface obtained by combining the two quadratic basin approximations. The method is illustrated by applications to transition states on an analytical surface and on anabinitiosurface.