Search for transition states with external forces.

Abstract

It is much more difficult to find on the potential energy surface (PES) a transition state (TS) than a local minimum (LM). We propose a new methodology which makes this task much easier. Applying external forces to nuclei in a molecule we can locate on PES not just one particular TS but a number of consecutive transition states. With our approach it is possible to move over PES from one transition state to another without involving any local minima. The latter can be located in a separate step through the reaction path calculations performed for every transition state found before. Preliminary results for the 2-fluorofuran molecule illustrate the usefulness of the proposed method.