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This book describes mixed classical and quantum theories of dynamical processes with a particular emphasis on molecular collisions. Purely quantum or purely classical approaches are inadequate for many systems. The quantum classical theory is important to conduct practical calculations involving reactions and dynamics of molecules in the gas phase, in solution, and on surfaces. This book presents not only the theoretical background but also the actual working equations in great detail. It will meet the needs of a growing number of chemists today who are interested in theoretical…mehr

Produktbeschreibung
This book describes mixed classical and quantum theories of dynamical processes with a particular emphasis on molecular collisions. Purely quantum or purely classical approaches are inadequate for many systems. The quantum classical theory is important to conduct practical calculations involving reactions and dynamics of molecules in the gas phase, in solution, and on surfaces. This book presents not only the theoretical background but also the actual working equations in great detail. It will meet the needs of a growing number of chemists today who are interested in theoretical simulation.
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. 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.
Autorenporträt
Billing, Gert D. (Professor of Theoretical Chemistry in the Department of Chemistry, Unviersity of Copenhagen, Denmark)