Abstract
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.
Original language | English (US) |
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Pages (from-to) | 317-323 |
Number of pages | 7 |
Journal | Theoretical Chemistry Accounts |
Volume | 97 |
Issue number | 1-4 |
DOIs | |
State | Published - Oct 1997 |
Keywords
- Dynamics
- Free energy of activation
- Optimization of dividing surface
- Reaction path
- Variational transition state theory