In this paper we propose a method for carrying out variational transition state theory calculations without first obtaining a converged minimum-energy path (MEP). We illustrate the method in two ways, first of all by employing an unconverted MEP and secondly by using a dynamically optimized distinguished reaction path. Preliminary tests of the algorithm for the reactions OH + H2 → H2O + H and C2H5 → C2H4 + H are very encouraging.
- Free energy of activation
- Optimization of dividing surface
- Reaction path
- Variational transition state theory