Introduction to Molecular Dynamics and Chemical Kinetics and Advanced Molecular Dynamics and Chemical Kinetics, 2 Volume Set

About this book

The ultimate goal of a molecular dynamical approach to chemical reaction dynamics is to be able to understand and calculate the rate of chemical reactions from first principles, i.e., given a specific interaction potential for the nuclear motion one should in principle be able to obtain the probabilities, cross sections, and rate constants for fundamental elementary reaction processes by solving the equations of motion for the system.