Wave packet dynamics unimolecular reaction rate

As shown above, classical unimolecular reaction rate theory is based upon our knowledge of the qualitative nature of the classical dynamics. For example, it is essential to examine the rate of energy transport between different DOFs compared with the rate of crossing the intermolecular separatrix. This is also the case if one attempts to develop a quantum statistical theory of unimolecular reaction rate to replace exact quantum dynamics calculations that are usually too demanding, such as the quantum wave packet dynamics approach, the flux-flux autocorrelation formalism, and others. As such, understanding quantum dynamics in classically chaotic systems in general and quantization effects on chaotic transport in particular is extremely important. 

Classical Dynamics of Nonequilibrium Processes in Fluids Integrating the Classical Equations of Motion Control of Microworld Chemical and Physical Processes Mixed Quantum-Classical Methods Multiphoton Excitation Non-adiabatic Derivative Couplings Photochemistry Rates of Chemical Reactions Reactive Scattering of Polyatomic Molecules Spectroscopy Computational Methods State to State Reactive Scattering Statistical Adiabatic Channel Models Time-dependent Multiconfigurational Hartree Method Trajectory Simulations of Molecular Collisions Classical Treatment Transition State Theory Unimolecular Reaction Dynamics Valence Bond Curve Crossing Models Vibrational Energy Level Calculations Vibronic Dynamics in Polyatomic Molecules Wave Packets. 

Classical Trajectory Simulations Final Conditions Mixed Quantum-Classical Methods Rates of Chemical Reactions State to State Reactive Scattering Trajectory Simulations of Molecular Collisions Classical Treatment Transition State Theory Unimolecular Reaction Dynamics Wave Packets. 

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