Overview of Quantum-Classical Theories

Over a period of fifty years, the quantum-classical or semi-classical theories have been among the most popular for calculations of rates and cross sections for many dynamical processes: energy transfer, chemical reactions, photodissociation, surface dynamics, reactions in clusters and solutions, etc.

These processes are important in the simulation of kinetics of processes in plasma chemistry, chemical reactors, chemical or gas lasers, atmospheric and interstellar chemistry, as well as various industrial processes.

Content and Purpose of the Book

This book gives an overview of quantum-classical methods that are currently used for a theoretical description of these molecular processes. It gives the theoretical background for the derivation of the theories from first principles.

Enough details are provided to allow numerical implementation of the methods. The book gives the necessary background for understanding the approximations behind the methods and the working schemes for treating energy transfer processes from diatomic to polyatomic molecules, reactions at surfaces, non-adiabatic processes, and chemical reactions.