By Born, D. R.; Woodward, E. C.; Lawrence Livermore National Laboratory.; United States. Dept. of Energy.; United States. Dept. of Energy. Office of Scientific and Technical Information

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2 Transition State Theory Transition state theory (TST) [6–10] is the formalism underpinning all of the accelerated dynamics methods, directly or indirectly. In the TST approximation, the classical rate constant for escape from state A to some adjacent state B is taken to be the equilibrium flux through the dividing surface between A and B (Figure 1). If there are no correlated dynamical events, the TST rate is the exact rate constant for the system to move from state A to state B. A Ea B Figure 1.

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