Advanced Molecular Dynamics and Chemical Kinetics

1. Auflage 1997
ISBN: 978-0-471-12740-6
Verlag: Wiley

Buch, Englisch, 288 Seiten, Format (B × H): 161 mm x 240 mm, Gewicht: 624 g

Molekulare Reaktionsdynamik für Fortgeschrittene! Hier finden Sie alle Theorien der chemischen Kinetik und der Moleküldynamik in einem Band - von der Propagation von Wellenpaketen über Potentialhyperflächen, Eigenschaften von Molekülen in Lösung bis zur Beschreibung von Elektronentransferprozessen - und vieles mehr. Mit Aufgaben und Lösungsvorschlägen zur Festigung des Stoffes.

Autoren/Hrsg.

Billing, Gert Due

Mikkelsen, Kurt V

Fachgebiete

• Naturwissenschaften Physik Quantenphysik Atom- und Molekülphysik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Biowissenschaften Molekularbiologie
• Naturwissenschaften Biowissenschaften Proteinforschung
• Naturwissenschaften Biowissenschaften Angewandte Biologie Bioinformatik
• Mathematik | Informatik EDV | Informatik Angewandte Informatik Bioinformatik

Inhaltsverzeichnis

Introduction to Molecular Dynamics and Chemical Kinetics

Interaction Potentials.

Relative Motion.

Collisional Approach.

Partition Functions.

Transition State Theory.

Generalized Transition State Theory.

Theory for Unimolecular Reactions.

Classical Dynamics.

Nonadiabatic Transitions.

Surface Kinetics.

Chemical Reactions in Solution.

Energetic Aspects of Solvent Effects on Solutes.

Models for Chemical Reactions in Solution.

Kramers' Theory.

The Classical Model of Electron Transfer Reactions in Solution.

Appendices.

Index.

Advanced Molecular Dynamics and Chemical Kinetics

Second Quantization.

Effective Hamiltonian Approaches.

Semiclassical Theories.

Wavepacket Propagation.

Potential Energy Surfaces.

The Reaction Path Method.

Variational Transition State Theory.

Quantum Theory for Rate Constants.

Statistical and Phase Space Methods.

Photodissociation.

Density Operators.

Evolution of a Total System.

Nonequilibrium Solvation.

Molecular Properties of Solvated Molecules.

Magnetic Properties of Solvated Molecules.

Quantum Model for Electron Transfer.

Electron Transfer Coupling Elements.

Electron Transfer Reactions Coupled to a Quantum Mechanical Radiation Field.

Proton Transfer Reactions in Solution.

Appendices.

Bibliography.

Index.

Über Autor(innen)

GERT D. BILLING is Professor of Theoretical Chemistry at the University of Copenhagen. He serves as referee and sits on the editorial boards of numerous professional journals and has been a visiting professor at many universities and research institutions worldwide. Professor Billing is the author or coauthor of over 250 published papers and 150 conference presentations as well as Wiley's Introduction to Molecular Dynamics and Chemical Kinetics.

KURT V. MIKKELSEN is Associate Professor in the Department of Chemistry, University of Copenhagen, Denmark. He has been an invited lecturer at dozens of universities and conferences in Europe and the United States and has published 80 papers in international journals as well as coauthoring Introduction to Molecular Dynamics and Chemical Kinetics.