Adiabatic reactive molecular dynamics

Keywords Multiscale modeling, Nanotube growth, Non-adiabatic molecular dynamics, Organometallic structures. Protein structure prediction. Reactive molecular dynamics... 

The Dynamics of ElectronicaUy Adiabatic Collisions.— There are three parts to a detailed rate theory of processes occurring in electronically adiabatic collisions. First, the potential describing the molecular interaction must be calculated or estimated. Secondly, the equations of motion have to be solved for individual, fully specified, collisions. Finally, the results of calculations on single collisions must be averaged correctly to yield the required result for example, a reactive cross-section or a detailed rate constant. The procedures for the third stage were outlined in Section 2. In the forward direction, i.e. from o(n ln 6) to ic(T), this averaging presents no problems, but it is the difficulty of reversing this process which makes it impossible to obtain detailed information about the collision dynamics or potential from experimental measurements of thermal rate constants. 

Note that a classification of the surface reaction mechanisms can be done either on the base of the nature of limiting stages, or on the base of dynamical models of elementary acts. The first way of classification is conditional, depending strongly on the relative values of different terms in the equations of chemical kinetics (6.1.19) or (6.3.1). Classification on the base of dynamical models (non-adiabatic, adiabatic, collineai-, impact, stochastic, etc.) needs the detailed study of the physical nature of reactive interactions. Such study is at the very beginning now both in theoretical and experimental (molecular beams) directions, and it should lead to detailed information on mechanisms of surface reactions. 

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. 

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