Locating All Transition States and Studying the Reaction Pathways of Potential Energy Surfaces

@inproceedings{Floudas1999LocatingAT,
  title={Locating All Transition States and Studying the Reaction Pathways of Potential Energy Surfaces},
  author={Christodoulos A. Floudas},
  year={1999}
}
We propose a new method for calculating all stationary states, including saddle points of all orders, of a potential energy surface based on the BB deterministic branch and bound global optimization algorithm. This method is based on rigorous optimization methods and ooers a theoretical guarentee of enclosing all solutions to the equation rV = 0. We apply this method to Murrel-Sorbie analytic potential energy surfaces of HCN, HSiN, HBO, and CS 2 , and to the ECEPP/3 (Empirical Conformational… CONTINUE READING