Current Status of Transition-State Theory

1996/01/01 by Donald G. Truhlar, Bruce C. Garrett, Stephen J. Klippenstein · 17 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Spectroscopy and Quantum Chemical Studies #Quantum, superfluid, helium dynamics

paper · doi:10.1021/jp953748q

Abstract

We present an overview of the current status of transition-state theory and its generalizations. We emphasize (i) recent improvements in available methodology for calculations on complex systems, including the interface with electronic structure theory, (ii) progress in the theory and application of transition-state theory to condensed-phase reactions, and (iii) insight into the relation of transition-state theory to accurate quantum dynamics and tests of its accuracy via comparisons with both experimental and other theoretical dynamical approximations.

Citations

• On the Theory of Oxidation-Reduction Reactions Involving Electron Transfer. I
• Constrained reaction coordinate dynamics for the simulation of rare events
• Reaction path following in mass-weighted internal coordinates
• Development of transition-state theory

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